
  Mrv0541 02241203512D          

 12 12  0  0  0  0            999 V2000
    4.8126   -2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -2.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -3.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -3.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -4.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -5.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -6.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -4.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB12225

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6-

> <INCHI_KEY>
DEDGUGJNLNLJSR-VURMDHGXSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.158

> <EXACT_MASS>
164.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.215671259579608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-hydroxy-3-phenylprop-2-enoic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.6174285786666662

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.747023229511157

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5885332172336084

> <JCHEM_PKA_STRONGEST_BASIC>
-6.087588205395375

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
45.02730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-α-hydroxycinnamic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB12225

> <GENERIC_NAME>
Enol-phenylpyruvate

> <SYNONYMS>
2-Hydroxy-3-phenylpropenoate; 2-Hydroxy-3-phenylpropenoic acid; Enol-alpha-ketohydrocinnamic acid; Enol-phenylpyruvic acid; Phenylpyruvate

$$$$
