Mrv1572004191601172D          

  8  7  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004302

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)

> <INCHI_KEY>
FUSGACRLAFQQRL-UHFFFAOYSA-N

> <FORMULA>
C3H7N3O2

> <MOLECULAR_WEIGHT>
117.108

> <EXACT_MASS>
117.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.305024639843225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.6464126103333332

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579323841394647

> <JCHEM_PKA_STRONGEST_BASIC>
1.433759656612039

> <JCHEM_POLAR_SURFACE_AREA>
76.75

> <JCHEM_REFRACTIVITY>
39.0816

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ENU

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Nitroso-N-ethylurea

> <CAS>
759-73-9

> <SYNONYMS>
1-Ethyl-1-nitrosourea; <i>N</i>-Ethyl-<i>N</i>-nitrosourea; Urea, N-ethyl-N-nitroso-

$$$$