2-Methoxyphenylacetic acid
  Mrv2104 06072104282D          

 12 12  0  0  0  0            999 V2000
    4.4484   -1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    0.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -1.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001130

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=CC=C1CC(O)=O

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

> <INCHI_KEY>
IVEWTCACRDEAOB-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>
-0.9986895153109813

> <JCHEM_AVERAGE_POLARIZABILITY>
16.717943661534882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.4533228396666666

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11800146198128

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836547743502821

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.8288

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneacetic acid, 2-methoxy-

> <JCHEM_VEBER_RULE>
0

$$$$