Mrv1652309272007422D          

 12 12  0  0  0  0            999 V2000
 9998.2870 9998.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1461 9999.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8601 9999.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5761 9999.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2901 9999.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.576110000.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4319 9999.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7175 9999.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0029 9999.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0029 9998.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7173 9998.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4319 9998.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00498

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

> <INCHI_KEY>
NGSWKAQJJWESNS-ZZXKWVIFSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.158

> <EXACT_MASS>
164.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.431899091719323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.832520938333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.514998441470318

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.002242567462163

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543567

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
45.040800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coumaric acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00498

> <GENERIC_NAME>
trans-4-Coumaric acid

> <SYNONYMS>
.beta.-[4-Hydroxyphenyl]acrylic acid; (2E)-3-(4-Hydroxyphenyl)-2-propenoic acid; (2E)-3-(4-hydroxyphenyl)acrylate; (2E)-3-(4-hydroxyphenyl)acrylic acid; (E)-3-(4-hydroxyphenyl)-2-propenoic acid; (E)-p-coumaric acid; (E)-p-hydroxycinnamic acid; 2-Propenoic acid, 3-(4-hydroxyphenyl)-; 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (2E)-; 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-; 3-(4-Hydroxyphenyl)-2-propenoate; 3-(4-Hydroxyphenyl)-2-propenoic acid; 3-(4-hydroxyphenyl)acrylate; 3-(4-hydroxyphenyl)acrylic acid; 4 - hydroxycinnamic acid; 4-coumarate; 4-Coumaric acid; 4-Hydroxy cinnamate; 4-Hydroxy cinnamic acid; 4-hydroxycinnamate; 4-hydroxycinnamic acid; 4-Hydroxyphenylpropenoate; 4-Hydroxyphenylpropenoic acid; 4'-Hydroxycinnamate; 4'-Hydroxycinnamic acid; b-[4-Hydroxyphenyl]acrylate; b-[4-Hydroxyphenyl]acrylic acid; beta-[4-Hydroxyphenyl]acrylate; beta-[4-Hydroxyphenyl]acrylic acid; Cinnamic acid, p-hydroxy-; Cinnamic acid, p-hydroxy-, (E)-; cis-p-Coumarate; hydroxycinnamate; hydroxycinnamic acid; naringeninic acid; p-Coumarate; p-coumaric acid; p-Coumaric acid,trans; p-Cumarate; p-Cumaric acid; p-Hydroxycinnamate; p-Hydroxycinnamic acid; p-Hydroxyphenylacrylate; p-Hydroxyphenylacrylic acid; Para coumarate; Para coumaric acid; Para-Coumarate; Para-Coumaric acid; trans-4-Hydroxycinnamate; trans-4-Hydroxycinnamic acid; trans-p-coumarate; trans-p-coumaric acid; trans-p-coumarinic acid; trans-p-Hydroxycinnamate; trans-p-hydroxycinnamic acid

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