Mrv0541 02241205032D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
T3D1067

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC=CC(N\N=C\[N+]([O-])=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O4/c12-8(13)6-2-1-3-7(4-6)10-9-5-11(14)15/h1-5,10H,(H,12,13)/b9-5+

> <INCHI_KEY>
RASCTTJMDLLADA-WEVVVXLNSA-N

> <FORMULA>
C8H7N3O4

> <MOLECULAR_WEIGHT>
209.1589

> <EXACT_MASS>
209.043655727

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.693195613926413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(E)-(nitromethylidene)amino]amino}benzoic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.2466406706666664

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.415863299073475

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715853673456801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.807901834809782

> <JCHEM_POLAR_SURFACE_AREA>
107.50999999999999

> <JCHEM_REFRACTIVITY>
51.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(E)-(nitromethylidene)amino]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1067

> <NAME>
3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid

> <CAS>
91978-88-0

> <SYNONYMS>
3-[(2e)-2-(Nitromethylene)hydrazino]benzoic acid; 3-[(2e)-2-(Nitromethylidene)hydrazinyl]benzoate; 3-[(2e)-2-(Nitromethylidene)hydrazinyl]benzoic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Ester; Nitromethylene; Synthetic Compound

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