Mrv1652305271900162D          

 13 13  0  0  0  0            999 V2000
    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
    0.0000    2.4750    0.0000 C   0  0  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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00457

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

> <INCHI_KEY>
JVGVDSSUAVXRDY-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.508950163763846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.8809315280000001

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50382828900583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5839647995095922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8298154633716104

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
45.439700000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyphenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00457

> <GENERIC_NAME>
3-(4-hydroxyphenyl)lactic acid

> <SYNONYMS>
(RS)-3-(4-Hydroxyphenyl)lactate; (RS)-3-(4-Hydroxyphenyl)lactic acid; 2-Hydroxy-3-(4-hydroxyphenyl)propanoate; 2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid; 2-Hydroxy-3-(p-hydroxyphenyl)propionate; 2-Hydroxy-3-(p-hydroxyphenyl)propionic acid; 3-(4-Hydroxyphenyl)-DL-lactate; 3-(4-Hydroxyphenyl)-DL-lactic acid; 3-(4-Hydroxyphenyl)lactate; 3-(4-Hydroxyphenyl)lactic acid; 3-(p-hydroxyphenyl)-Lactate; 3-(p-hydroxyphenyl)-Lactic acid; 4-Hydroxyphenyllactate; 4-Hydroxyphenyllactic acid; a,4-Dihydroxybenzenepropanoate; a,4-Dihydroxybenzenepropanoic acid; b-(4-Hydroxyphenyl)lactate; b-(4-Hydroxyphenyl)lactic acid; b-(p-Hydroxyphenyl)-DL-lactate; b-(p-Hydroxyphenyl)-DL-lactic acid; b-(p-Hydroxyphenyl)lactate; b-(p-Hydroxyphenyl)lactic acid; Benzenepropanoic acid, .alpha.,4-dihydroxy-; beta-(4-Hydroxyphenyl)lactate; beta-(4-Hydroxyphenyl)lactic acid; beta-(p-Hydroxyphenyl)-DL-lactate; beta-(p-Hydroxyphenyl)-DL-lactic acid; beta-(p-Hydroxyphenyl)lactate; beta-(p-Hydroxyphenyl)lactic acid; DL-3-(4-Hydroxyphenyl)lactate; DL-3-(4-Hydroxyphenyl)lactic acid; DL-p-Hydroxyphenyllactate; DL-p-Hydroxyphenyllactic acid; HPLA; Hydroxyphenyllactate; Lactic acid, (p-hydroxyphenyl)-; Lactic acid, 3-(p-hydroxyphenyl)-; p-Hydroxyphenyl lactic acid; p-Hydroxyphenyllactate

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