Mrv0541 02241201492D          

 13 13  0  0  0  0            999 V2000
   12.7206   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206   -8.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062   -9.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -8.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4351   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1496   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8641   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786   -8.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8641   -6.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1496   -8.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -7.6636    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  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011663

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
PNYWALDMLUDDTA-UHFFFAOYSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.708058593604505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.596648451333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.44344363750288

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9153375411289466

> <JCHEM_PKA_STRONGEST_BASIC>
-5.965395993221144

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
44.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxyphenyl)-2-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011663

> <GENERIC_NAME>
3-Hydroxyphenylpyruvic acid

$$$$