Mrv0541 08291401542D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003186

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3NO2/c1-2(3)4/h1H3

> <INCHI_KEY>
LYGJENNIWJXYER-UHFFFAOYSA-N

> <FORMULA>
CH3NO2

> <MOLECULAR_WEIGHT>
61.04

> <EXACT_MASS>
61.016378345

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.662125890576118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitromethane

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.019534642999999713

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.304119066367397

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
12.5876

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitromethane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4226

> <NAME>
Nitromethane

> <CAS>
75-52-5

> <SYNONYMS>
CH3NO2; MeNO2; Methane, nitro-

> <TYPES>
Organic Compound; Solvent; Pesticide; Explosive Agent; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Human Neurotoxin

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