Mrv1572004191601112D          

 12 12  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004102

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(N)C=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3

> <INCHI_KEY>
NIPDVSLAMPAWTP-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O3

> <MOLECULAR_WEIGHT>
168.152

> <EXACT_MASS>
168.053492126

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.556085484003095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-nitroaniline

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
0.9266327856666666

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.710559675650522

> <JCHEM_PKA_STRONGEST_BASIC>
2.152969180942527

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
44.5463

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitro-o-anisidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Nitro-o-anisidine

> <CAS>
99-59-2

> <SYNONYMS>
2-Methoxy-5-nitroaniline; 2-methoxy-5-nitroaniline; 5-Nitro-<i>ortho</i>-anisidine; Benzenamine, 2-methoxy-5-nitro-

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