Mrv1652306031607152D          

 17 19  0  0  0  0            999 V2000
   -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
    3.7511    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.3356    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   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043767

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC2=C(C=C1)N=C(N=N2=O)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H

> <INCHI_KEY>
IQGKIPDJXCAMSM-UHFFFAOYSA-N

> <FORMULA>
C10H6ClN5O

> <MOLECULAR_WEIGHT>
247.64

> <EXACT_MASS>
247.0260875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.849048874708167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-(1H-imidazol-1-yl)-1lambda5,2,4-benzotriazin-1-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.5000998523333333

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.126715314388404

> <JCHEM_POLAR_SURFACE_AREA>
69.06

> <JCHEM_REFRACTIVITY>
83.02879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-3-(imidazol-1-yl)-1lambda5,2,4-benzotriazin-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triazoxide

> <CAS>
72459-58-6

$$$$