Mrv1572004191601132D          

 11 10  0  0  0  0            999 V2000
   -0.0714   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.1962    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.1962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0002    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  CHG  2   7   1  10  -1
M  END
> <DATABASE_ID>
CHEM004195

> <DATABASE_NAME>
chemdb

> <SMILES>
N.[O-]N([NH+]=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5H;1H3/q-1;/p+1

> <INCHI_KEY>
GDEBSAWXIHEMNF-UHFFFAOYSA-O

> <FORMULA>
C6H9N3O2

> <MOLECULAR_WEIGHT>
155.157

> <EXACT_MASS>
155.069476542

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.594529976030858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-oxo-2-phenylhydrazin-1-ium-2-olate amine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.469714478

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.887524626402918

> <JCHEM_PKA_STRONGEST_BASIC>
-5.472396728411366

> <JCHEM_POLAR_SURFACE_AREA>
57.34

> <JCHEM_REFRACTIVITY>
44.775000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-oxo-2-phenylhydrazin-1-ium-2-olate amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzeneamine, N-hydroxy-N-nitroso, ammonium salt

> <CAS>
135-20-6

> <SYNONYMS>
ammonium N-nitroso-N-oxidoaniline; Benzenamine, N-hydroxy-N-nitroso-, ammonium salt (1:1); Cupferron

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