Mrv1652305271900202D          

 11 11  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  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 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 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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  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
M  END
> <DATABASE_ID>
BMDB0000703

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@H](C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
IWYDHOAUDWTVEP-ZETCQYMHSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.656944642404099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8958356446666668

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.568490699995834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751233575646761

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110158859648652

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
38.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-mandelic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000703

> <GENERIC_NAME>
Mandelic acid

> <SYNONYMS>
(RS)-Mandelate; (RS)-Mandelic acid; 2-Hydroxy-2-phenylacetate; 2-Hydroxy-2-phenylacetic acid; 2-Hydroxy-2-phenylethanoate; 2-Hydroxy-2-phenylethanoic acid; 2-Phenyl-2-hydroxyacetate; 2-Phenyl-2-hydroxyacetic acid; 2-Phenylglycolate; 2-Phenylglycolic acid; a-Hydroxy-a-toluate; a-Hydroxy-a-toluic acid; a-Hydroxybenzeneacetate; a-Hydroxybenzeneacetic acid; a-Hydroxyphenylacetate; a-Hydroxyphenylacetic acid; Almond acid; alpha-Hydroxy-alpha-toluate; alpha-Hydroxy-alpha-toluic acid; alpha-Hydroxybenzeneacetate; alpha-Hydroxybenzeneacetic acid; alpha-Hydroxyphenylacetate; alpha-Hydroxyphenylacetic acid; Amygdalate; Amygdalic acid; DL-Amygdalate; DL-Amygdalic acid; DL-Hydroxy(phenyl)acetate; DL-Hydroxy(phenyl)acetic acid; DL-Mandelate; DL-Mandelic acid; Mandelate; Mandelic acid; Paramandelate; Paramandelic acid; Phenylglycolate; Phenylglycolic acid; Phenylhydroxyacetate; Phenylhydroxyacetic acid; Uromaline

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