HFA
  Mrv0541 02231216142D          

 13 13  0  0  0  0            999 V2000
   -0.1575    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.8143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2714    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02494

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.696145392309187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1844968496666666

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
166.1739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.19195842902614

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.020980916532307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.837374293517553

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.45880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Hydroxy-Beta-Phenyl-Propionic Acid

$$$$