Mrv0541 02241204332D          

 15 16  0  0  0  0            999 V2000
    3.8854   -0.2696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6724    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    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
  4  2  1  4  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1054

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CC2=CC=CC=C2CCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c14-13(15)8-11-7-10-4-2-1-3-9(10)5-6-12-11/h1-4,8,12H,5-7H2

> <INCHI_KEY>
WBGHUVVRWWHCDW-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.901344396259603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(nitromethylidene)-2,3,4,5-tetrahydro-1H-3-benzazepine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.4977503053333328

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9252084756648014

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
58.437300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)-1,3,4,5-tetrahydro-3-benzazepine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1054

> <NAME>
(4E)-4-(Nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine

> <CAS>
58350-08-6

> <SYNONYMS>
(4e)-4-(Nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine; 2-(Nitromethylene)-2,3,4,5-tetrahydro-1H-3-benzazepine

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

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