Mrv0541 02231220562D          

 13 13  0  0  0  0            999 V2000
    0.3817    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    2.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.6757    0.0000 O   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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB007032

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-

> <INCHI_KEY>
GQYBCIHRWMPOOF-YVMONPNESA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.252444144535957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.313863257

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.314961744149956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1638469545728034

> <JCHEM_PKA_STRONGEST_BASIC>
-5.970951493065994

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.00820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,α-dihydroxycinnamic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24915

> <GENERIC_NAME>
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid

$$$$