Mrv0541 02241204382D          

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M  END
> <DATABASE_ID>
T3D1847

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

> <INCHI_KEY>
GBIHOLCMZGAKNG-UHFFFAOYSA-N

> <FORMULA>
C26H23F2NO4

> <MOLECULAR_WEIGHT>
451.4619

> <EXACT_MASS>
451.159514639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7848777723603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
6.7731979419999995

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618983617870338

> <JCHEM_PKA_STRONGEST_BASIC>
-5.124121184387064

> <JCHEM_POLAR_SURFACE_AREA>
68.55000000000001

> <JCHEM_REFRACTIVITY>
117.99350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pay off

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1847

> <NAME>
Flucythrinate

> <CAS>
70124-77-5

> <SYNONYMS>
(±)-Cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-α-(1-methylethyl)benzeneacetate; Cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

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

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