Mrv0541 02241205142D          

  8  6  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -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
    3.6536    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <DATABASE_ID>
T3D3561

> <DATABASE_NAME>
t3db

> <SMILES>
NC(N)=N.O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3.HNO3/c2*2-1(3)4/h(H5,2,3,4);(H,2,3,4)

> <INCHI_KEY>
CNUNWZZSUJPAHX-UHFFFAOYSA-N

> <FORMULA>
CH6N4O3

> <MOLECULAR_WEIGHT>
122.0833

> <EXACT_MASS>
122.043990078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.570050199420998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
guanidine; nitric acid

> <JCHEM_LOGP>
-1.236839015

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.547900248166645

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
25.858800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
guanidine; nitric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3561

> <NAME>
Guanidine nitrate

> <CAS>
506-93-4

> <SYNONYMS>
Guanidine mononitrate; Guanidine nitrate (1:1); Guanidine nitric acid

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Nitrate; Amide; Industrial/Workplace Toxin; Synthetic Compound

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