Mrv1572004191603382D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  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>
CHEM012797

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)

> <INCHI_KEY>
IDCPFAYURAQKDZ-UHFFFAOYSA-N

> <FORMULA>
CH4N4O2

> <MOLECULAR_WEIGHT>
104.069

> <EXACT_MASS>
104.033425385

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.742964278010594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-nitroguanidine

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.8215712313333331

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.781237866116843

> <JCHEM_PKA_STRONGEST_BASIC>
8.181898962725063

> <JCHEM_POLAR_SURFACE_AREA>
107.72

> <JCHEM_REFRACTIVITY>
32.8451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitroguanidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Guanidine, N-nitro-

> <CAS>
556-88-7

> <SYNONYMS>
1-nitroguanidine; Nitroguanidine

$$$$