Mrv1572004221603462D          

 13 14  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
   -0.7145   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    0.7145   -1.2375    0.0000 C   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
    2.8579    0.8250    0.0000 Cl  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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017278

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCN1N=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6ClN3O/c9-5-12-8(13)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2

> <INCHI_KEY>
DIBUQPIFKGWZDT-UHFFFAOYSA-N

> <FORMULA>
C8H6ClN3O

> <MOLECULAR_WEIGHT>
195.61

> <EXACT_MASS>
195.0199395

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.699169018038546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(chloromethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.626417255

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058024742370738

> <JCHEM_POLAR_SURFACE_AREA>
45.03

> <JCHEM_REFRACTIVITY>
52.7172

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(chloromethyl)-1,2,3-benzotriazin-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(Chloromethyl)-1,2,3-benzotriazin-4(3H)-one

> <CAS>
24310-41-6

> <SYNONYMS>
3-(chloromethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one

$$$$