Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025180

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCNN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2

> <INCHI_KEY>
ITPVQLRLLYSOCJ-UHFFFAOYSA-N

> <FORMULA>
C2H7N3O2

> <MOLECULAR_WEIGHT>
105.0959

> <EXACT_MASS>
105.053826483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.267860517972844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)(nitro)amine

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.1197699263333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86569030723512

> <JCHEM_PKA_STRONGEST_BASIC>
9.106712545639983

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
24.8549

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethyl)(nitro)amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Nitroethylenediamine

> <CAS>
58130-90-8

$$$$