Mrv0541 02241205022D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  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
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1052

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c9-8(10)6-7-4-2-1-3-5-7/h6H,1-5H2

> <INCHI_KEY>
JVQOIOZEAYCROA-UHFFFAOYSA-N

> <FORMULA>
C7H11NO2

> <MOLECULAR_WEIGHT>
141.1677

> <EXACT_MASS>
141.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.498016980304829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitromethylidene)cyclohexane

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.0241854016666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.287454724573308

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
38.2361

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(nitromethylidene)cyclohexane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1052

> <NAME>
Nitromethylidenecyclohexane

> <CAS>
27861-39-8

> <SYNONYMS>
(Nitromethylidene)cyclohexane

> <TYPES>
Organic Compound; Pesticide; Nitromethylene; Synthetic Compound

$$$$