Mrv1572004191601132D          

 10  9  0  0  0  0            999 V2000
   -0.4763    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004193

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H

> <INCHI_KEY>
XCZCWGVXRBJCCD-UHFFFAOYSA-N

> <FORMULA>
C7H10ClNO

> <MOLECULAR_WEIGHT>
159.61

> <EXACT_MASS>
159.0450916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.129667465645342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyaniline hydrochloride

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.9866485963333335

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.423752991330782

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
37.2216

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-anisidine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
o-Anisidine hydrochloride

> <CAS>
134-29-2

> <SYNONYMS>
2-Methoxyaniline hydrochloride

$$$$