Mrv0541 02241204332D          

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M  END
> <DATABASE_ID>
T3D1039

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3

> <INCHI_KEY>
INISTDXBRIBGOC-UHFFFAOYSA-N

> <FORMULA>
C26H22ClF3N2O3

> <MOLECULAR_WEIGHT>
502.913

> <EXACT_MASS>
502.127104902

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.006713769199465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.980702692333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98574912297854

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.615907087283446

> <JCHEM_PKA_STRONGEST_BASIC>
0.5758867335120188

> <JCHEM_POLAR_SURFACE_AREA>
71.35

> <JCHEM_REFRACTIVITY>
127.03610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SPUR

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1039

> <NAME>
Fluvalinate

> <CAS>
69409-94-5

> <SYNONYMS>
Apistan; Caswell No. 934; Fluvalinate-tau; Fluvalinic acid; Kartan; Klartan; Mavrik; Mavrik 25EC; Mavrik 2E; Mavrik aquaflow; Mavrik HR; Minadox; SPUR; Spur 22EW

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

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