Mrv1652306031608202D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    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
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044521

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC(=N)NN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)

> <INCHI_KEY>
XCXKNNGWSDYMMS-UHFFFAOYSA-N

> <FORMULA>
C2H6N4O2

> <MOLECULAR_WEIGHT>
118.096

> <EXACT_MASS>
118.049075449

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.783807296643214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-methyl-N-nitroguanidine

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.6675161827744881

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.317579158404918

> <JCHEM_PKA_STRONGEST_BASIC>
8.412694674759813

> <JCHEM_POLAR_SURFACE_AREA>
93.72999999999999

> <JCHEM_REFRACTIVITY>
37.6197

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N'-nitroguanidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Guanidine, N-methyl-N'-nitro-

> <CAS>
4245-76-5

$$$$