Mrv1572004221605192D          

 15 15  0  0  0  0            999 V2000
   -2.9405   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  4  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018960

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=N/N=C(C)O)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3O4/c1-5(11)9-8-4-6-2-3-7(14-6)10(12)13/h2-4H,1H3,(H,9,11)/b8-4+

> <INCHI_KEY>
ACFHHZJOAUZSJU-XBXARRHUSA-N

> <FORMULA>
C7H7N3O4

> <MOLECULAR_WEIGHT>
197.15

> <EXACT_MASS>
197.043655717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.830364075215826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1E)-(5-nitrofuran-2-yl)methylidene]ethanehydrazonic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6206862743333337

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.903492963232909

> <JCHEM_PKA_STRONGEST_BASIC>
-3.307605771343425

> <JCHEM_POLAR_SURFACE_AREA>
103.90999999999998

> <JCHEM_REFRACTIVITY>
47.055600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nihydrazone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nihydrazone

> <CAS>
67-28-7

$$$$