Mrv0541 02241205022D          

 11 11  0  0  0  0            999 V2000
    0.1421    3.4257    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5724    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 N   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
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1048

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)\C=C1\CCCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h6,8H,1-5H2/b7-6-

> <INCHI_KEY>
VVTVZDUKYJWIDH-SREVYHEPSA-N

> <FORMULA>
C7H12N2O2

> <MOLECULAR_WEIGHT>
156.1824

> <EXACT_MASS>
156.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.724938167647965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(nitromethylidene)azepane

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.7396622733333335

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.686784179447349

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
42.503099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(nitromethylidene)azepane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1048

> <NAME>
2-Nitromethylene-azepane

> <CAS>
61018-99-3

> <SYNONYMS>
(2Z)-2-(nitromethylidene)azepane

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

$$$$