Mrv2104 06072104292D          

 12 12  0  0  0  0            999 V2000
    6.2464    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754    4.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001276

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)

> <INCHI_KEY>
LBKFGYZQBSGRHY-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996977684624545

> <JCHEM_AVERAGE_POLARIZABILITY>
15.89435978507997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-methoxybenzoic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1695921366666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.958072873488197

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.147477192001137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.911668652620585

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
41.758300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovanillic acid

> <JCHEM_VEBER_RULE>
0

$$$$