Mrv0541 02241205022D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  5  9  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1046

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3O2/c8-7(9)3-4-5-1-2-6-4/h3,5-6H,1-2H2

> <INCHI_KEY>
OHXNZFJZRFHBLX-UHFFFAOYSA-N

> <FORMULA>
C4H7N3O2

> <MOLECULAR_WEIGHT>
129.1173

> <EXACT_MASS>
129.053826483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.537721837345666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(nitromethylidene)imidazolidine

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-0.3688478386666669

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2739623507052484

> <JCHEM_POLAR_SURFACE_AREA>
69.88

> <JCHEM_REFRACTIVITY>
40.431200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)imidazolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1046

> <NAME>
2-(Nitromethylene)imidazolidine

> <CAS>
13623-98-8

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

$$$$