Mrv1652305271900172D          

 12 12  0  0  1  0            999 V2000
   16.9991   -7.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4115   -6.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   -5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1741   -5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   -6.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1741   -7.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   -5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9366   -5.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5242   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9366   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -4.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5242   -5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022220

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@H](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-/m1/s1

> <INCHI_KEY>
VOXXWSYKYCBWHO-MRVPVSSYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.726051670425765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-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>
(R)-phenyllactate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022220

> <GENERIC_NAME>
L-3-Phenyllactic acid

$$$$