Mrv1572004191601162D          

  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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    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
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004296

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(N=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

> <INCHI_KEY>
ZRKWMRDKSOPRRS-UHFFFAOYSA-N

> <FORMULA>
C2H5N3O2

> <MOLECULAR_WEIGHT>
103.081

> <EXACT_MASS>
103.038176413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.415257105647981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(C-hydroxycarbonimidoyl)-N-nitrosomethanamine

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
0.28960465566666665

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.407435731321363

> <JCHEM_PKA_STRONGEST_BASIC>
1.6681706258314333

> <JCHEM_POLAR_SURFACE_AREA>
76.75

> <JCHEM_REFRACTIVITY>
34.333

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(C-hydroxycarbonimidoyl)-N-nitrosomethanamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Nitroso-N-methylurea

> <CAS>
684-93-5

> <SYNONYMS>
1-methyl-1-nitrosourea; <i>N</i>-Methyl-<i>N</i>-nitrosourea; Urea, N-methyl-N-nitroso-

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