<string xmlns="http://www.chemspider.com/">
Mrv1652304222011142D
12 12 0 0 1 0 999 V2000
4.0108 -3.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 -3.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -3.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 -0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 -2.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 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
10 11 1 0 0 0 0
10 12 2 0 0 0 0
M END
> <DATABASE_ID>
FDB022236
> <DATABASE_NAME>
foodb
> <SMILES>
OC(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)
> <INCHI_KEY>
VOXXWSYKYCBWHO-UHFFFAOYSA-N
> <FORMULA>
C9H10O3
> <MOLECULAR_WEIGHT>
166.1739
> <EXACT_MASS>
166.062994186
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
16.69530388015452
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-3-phenylpropanoic acid
> <ALOGPS_LOGP>
0.84
> <JCHEM_LOGP>
1.1844968496666666
> <ALOGPS_LOGS>
-1.23
> <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>
43.458800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.80e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
β-phenyllactic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022236
> <GENERIC_NAME>
Phenyllactic acid
$$$$