Mrv1652304272018482D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <DATABASE_ID>
CDB005716

> <DATABASE_NAME>
CDB

> <SMILES>
OC(=N)C[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)

> <INCHI_KEY>
QXDAKFBVTWGQHQ-UHFFFAOYSA-N

> <FORMULA>
C2H4N2O3

> <MOLECULAR_WEIGHT>
104.065

> <EXACT_MASS>
104.022191997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.868251232109964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitroethanimidic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-3.1254471392294145

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.54398346245741

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7350754311059857

> <JCHEM_PKA_STRONGEST_BASIC>
13.270663422644539

> <JCHEM_POLAR_SURFACE_AREA>
87.22

> <JCHEM_REFRACTIVITY>
30.426800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nitroethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005716

> <GENERIC_NAME>
Nitroacetamide

$$$$