Mrv1572004221603272D          

 13 14  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   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
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016986

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)NC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O/c9-7(13)12-8-10-5-3-1-2-4-6(5)11-8/h1-4H,(H4,9,10,11,12,13)

> <INCHI_KEY>
LNYZEFQMIURYEI-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O

> <MOLECULAR_WEIGHT>
176.179

> <EXACT_MASS>
176.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.59785642183186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1H-1,3-benzodiazol-2-yl)carbamimidic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.2929067477115681

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.071810236247748

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7253057637319715

> <JCHEM_PKA_STRONGEST_BASIC>
6.66351517810944

> <JCHEM_POLAR_SURFACE_AREA>
84.79

> <JCHEM_REFRACTIVITY>
58.918099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1H-1,3-benzodiazol-2-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Benzimidazolylurea

> <CAS>
24370-25-0

$$$$