Mrv2104 03172314032D          

 13 13  0  0  0  0            999 V2000
   -0.3572    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13  1  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002805

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(CC(O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

> <INCHI_KEY>
BWXLCOBSWMQCGP-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.175

> <EXACT_MASS>
182.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000673257679318

> <JCHEM_AVERAGE_POLARIZABILITY>
17.746204357976595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)acetic acid

> <JCHEM_LOGP>
1.1497575179999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.910032800229548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7448531150398536

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890936914925856

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
45.80970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isohomovanillic acid

> <JCHEM_VEBER_RULE>
0

$$$$