Mrv1572004221604122D          

 34 36  0  0  0  0            999 V2000
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM017748

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(Cl)=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)

> <INCHI_KEY>
UISUNVFOGSJSKD-UHFFFAOYSA-N

> <FORMULA>
C20H9Cl3F5N3O3

> <MOLECULAR_WEIGHT>
540.65

> <EXACT_MASS>
538.9629651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1250025501245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
7.733909537666666

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.206730668826425

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9957506067699997

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8797251004555419

> <JCHEM_POLAR_SURFACE_AREA>
87.30000000000001

> <JCHEM_REFRACTIVITY>
116.32920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chlorfluazuron

> <CAS>
71422-67-8

> <SYNONYMS>
1-(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-3-(2,6-difluorobenzoyl)urea

$$$$