Mrv1718005011813082D          

  7  6  0  0  0  0            999 V2000
   -0.7149    0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.4118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.4160    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
DBMET02074

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C([H])(Br)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2

> <INCHI_KEY>
DNPRVXJGNANVCZ-UHFFFAOYSA-N

> <FORMULA>
CH2BrNO2

> <MOLECULAR_WEIGHT>
139.936

> <EXACT_MASS>
138.926891

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.71008196129267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromo(nitro)methane

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.6909414623333334

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20432575201657

> <JCHEM_POLAR_SURFACE_AREA>
43.14

> <JCHEM_REFRACTIVITY>
19.0394

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromonitromethane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02074

> <NAME>
Bromonitromethane

> <UNII>
EG63P9EUR0

$$$$