Mrv0541 02241223222D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
YMDB01689

> <DATABASE_NAME>
YMDB

> <SMILES>
CCC1=CC=CC=C1\C=C\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2/c1-2-9-5-3-4-6-10(9)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/p-1/b8-7+

> <INCHI_KEY>
PPDRIRGALQZEPP-BQYQJAHWSA-M

> <FORMULA>
C11H11O2

> <MOLECULAR_WEIGHT>
175.2038

> <EXACT_MASS>
175.075904596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.85285824480446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2-ethylphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.094076314333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.703264737852219

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
63.539200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2-ethylphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01689

> <GENERIC_NAME>
Ethylcinnamate

> <SYNONYMS>
2-Propenoic acid, 3-phenyl-, ethyl ester; 3-Phenylpropenoic acid ethyl; Cinnamic acid ethyl ester; Cinnamic acid, ethyl ester; Ethyl (2E)-3-phenyl-2-propenoate; Ethyl 3-phenyl-2-propenoate; Ethyl 3-phenylacrylate; Ethyl 3-phenylpropenoate; Ethyl beta-phenylacrylate; Ethyl cinnamate; Ethyl trans-cinnamate

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