Mrv2104 06072104332D          

 13 13  0  0  0  0            999 V2000
    1.1692   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001830

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C(O)=O)C1=CC=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C10H12O3/c1-6-3-4-8(9(11)5-6)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13)

> <INCHI_KEY>
OFFRVASYEAWIFS-UHFFFAOYNA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.203

> <EXACT_MASS>
180.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0016678039287192

> <JCHEM_AVERAGE_POLARIZABILITY>
18.807599528851103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-4-methylphenyl)propanoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.363836451333333

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.470219955274276

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.233106834134005

> <JCHEM_PKA_STRONGEST_BASIC>
-6.023327407229459

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
48.96220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-4-methylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$