Mrv1652309042000062D          

 13 13  0  0  0  0            999 V2000
   12.2744   -7.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744   -8.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -7.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -8.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8455   -7.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8455   -8.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -6.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2743   -5.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2743   -5.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -6.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -7.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7033   -5.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -9.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000176

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <INCHI_KEY>
KKADPXVIOXHVKN-UHFFFAOYSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.750960680327967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.596648451333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498853206830276

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.91496710599853

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958513128269975

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
44.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylpyruvic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00707

> <GENERIC_NAME>
4-Hydroxyphenylpyruvic acid

$$$$