Mrv0541 05031421252D          

 12 13  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016367

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC2=C(C=C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)

> <INCHI_KEY>
XPAZGLFMMUODDK-UHFFFAOYSA-N

> <FORMULA>
C7H5N3O2

> <MOLECULAR_WEIGHT>
163.1335

> <EXACT_MASS>
163.038176419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.665792557720454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-nitro-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.1994881883333335

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.099404652886482

> <JCHEM_PKA_STRONGEST_BASIC>
5.212731809039994

> <JCHEM_POLAR_SURFACE_AREA>
74.5

> <JCHEM_REFRACTIVITY>
42.2932

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-benzimidazole, 6-nitro-

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Nitrobenzimidazole

> <CAS>
94-52-0

> <SYNONYMS>
5-nitro-1H-1,3-benzodiazole

$$$$