Mrv0541 02241205152D          

  6  4  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
T3D3570

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/CH5N.HNO3/c1-2;2-1(3)4/h2H2,1H3;(H,2,3,4)

> <INCHI_KEY>
PTIUDKQYXMFYAI-UHFFFAOYSA-N

> <FORMULA>
CH6N2O3

> <MOLECULAR_WEIGHT>
94.0699

> <EXACT_MASS>
94.037842068

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.550332026198265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanamine; nitric acid

> <JCHEM_LOGP>
0.02841376366666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.399990368988571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.054117228555776

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
10.473

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methylamine; nitric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3570

> <NAME>
Methylammonium nitrate

> <CAS>
22113-87-7

> <SYNONYMS>
Methanamine nitrate; Methanamine nitrate (1:1); Methylamine nitrate; Methylammonium nitric acid

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

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