Mrv0541 08291403452D          

 20 22  0  0  0  0            999 V2000
   -0.0000   -1.6500    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
    0.0000   -0.0000    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    2.0625    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    4.2868    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  2  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4533

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H

> <INCHI_KEY>
WRPIRSINYZBGPK-UHFFFAOYSA-N

> <FORMULA>
C15H8Cl2FNO

> <MOLECULAR_WEIGHT>
308.135

> <EXACT_MASS>
306.996697502

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0378566384352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-4-(4-fluorophenoxy)quinoline

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.981978943333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.926379741468782

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
76.04610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dichloro-4-(4-fluorophenoxy)quinoline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4533

> <NAME>
Quinoxyfen

> <CAS>
124495-18-7

> <SYNONYMS>
5,7-dichloro-4-quinolyl 4-fluorophenyl ether, 5,7-dichloro-4-(4-fluorophenoxy)quinoline

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Synthetic Compound; Fungicide

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