Mrv2104 09182118182D          

 12 12  0  0  0  0            999 V2000
   -1.1830    2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    2.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    3.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    3.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.8348    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002138

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=CC(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

> <INCHI_KEY>
LEGPZHPSIPPYIO-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.155545933742248e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
16.76193446302375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.4533228396666666

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11643275400136

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826163508284621

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.8288

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-methoxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$