Mrv0541 02241205022D          

 16 17  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1061

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)\C=N\NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N3O2/c15-14(16)8-12-13-11-6-5-9-3-1-2-4-10(9)7-11/h1-8,13H/b12-8+

> <INCHI_KEY>
YYXCMCDLDSISNV-XYOKQWHBSA-N

> <FORMULA>
C11H9N3O2

> <MOLECULAR_WEIGHT>
215.2081

> <EXACT_MASS>
215.069476547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.557829279395968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[(naphthalen-2-yl)amino]-N,N-dioxomethanimidamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.578534519333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.161320235331086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.806655222525222

> <JCHEM_POLAR_SURFACE_AREA>
70.21

> <JCHEM_REFRACTIVITY>
60.9542

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N'-(naphthalen-2-ylamino)-N,N-dioxomethanimidamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1061

> <NAME>
2-[(2E)-2-(Nitromethylene)hydrazino]naphthalene

> <CAS>
302544-16-7

> <SYNONYMS>
2-[(2e)-2-(nitromethylene)hydrazino]naphthalene; 2-[(2e)-2-(Nitromethylene)hydrazino]naphthalene

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

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