Mrv2104 06072104282D          

 11 11  0  0  0  0            999 V2000
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001048

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

> <INCHI_KEY>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.149

> <EXACT_MASS>
152.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.002372965327555

> <JCHEM_AVERAGE_POLARIZABILITY>
14.772707021097805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.3074287836666667

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.470982050154852

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9988857987295043

> <JCHEM_PKA_STRONGEST_BASIC>
-5.965684195856605

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
39.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$