Mrv0541 04251300592D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   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
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  0  0  0  0
  4  9  1  0  0  0  0
  3 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
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3806

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2

> <INCHI_KEY>
WYKYKTKDBLFHCY-UHFFFAOYSA-N

> <FORMULA>
C10H8ClN3O

> <MOLECULAR_WEIGHT>
221.643

> <EXACT_MASS>
221.0355896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.162333074988567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.105442180666667

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7675711196133133

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
59.05140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloridazon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3806

> <NAME>
Chloridazon

> <CAS>
1698-60-8

> <SYNONYMS>
1-Phenyl-4-amino-5-chloro-6-pyridazone; 1-Phenyl-4-amino-5-chloropyridaz-6-one; 1-Phenyl-4-amino-5-chlorpyridaz-6-one; 5-Amino-4-chloro-2,3-dihydro-3-oxo-2-phenylpyridazine; 5-amino-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one; 5-Amino-4-chloro-2-phenyl-3(2H)-pyridazinone; 5-Amino-4-chloro-2-phenyl-3(2H)-pyridazone; 5-Amino-4-chloro-2-phenyl-3-pyridazinone; 5-Amino-4-chloro-2-phenyl-pyridazin-3-one; 5-amino-4-chloro-2-phenylpyridazin-3(2H)-one; 5-Amino-4-chloro-2-phenylpyridazinone; Alicep; Betoxon; Burex; Choridazone; Clorizol; PCA; Phenazon; Phenazone; Pyramin; Pyramine; Pyrazone; Suzon; Tripart gladiator

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Herbicide; Synthetic Compound

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