Mrv0541 09271209262D          
 
 20 21  0  0  0  0            999 V2000
   10.8900   -9.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888  -10.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   -9.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888   -9.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450   -9.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -9.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -9.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -8.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025   -7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450   -8.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913  -10.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888  -11.5088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -9.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -9.0338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000  -10.2713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -9.8588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3893

> <DATABASE_NAME>
t3db

> <SMILES>
CNC1=C(Cl)C(=O)N(N=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

> <INCHI_KEY>
NVGOPFQZYCNLDU-UHFFFAOYSA-N

> <FORMULA>
C12H9ClF3N3O

> <MOLECULAR_WEIGHT>
303.668

> <EXACT_MASS>
303.038624247

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87391440596601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.4158710560000003

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3729425810793514

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
69.79970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telok

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3893

> <NAME>
Norflurazon

> <CAS>
27314-13-2

> <SYNONYMS>
4-chloro-5-(Methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinone; 4-chloro-5-(Methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone; SAN 9789; Solicam; Zorial

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

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