Mrv0541 02241205022D          

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M  END
> <DATABASE_ID>
T3D1029

> <DATABASE_NAME>
t3db

> <SMILES>
N#C[C@@H](OC(=O)[C@H]1C(C)(C)[C@H]1\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

> <INCHI_KEY>
YLFSVIMMRPNPFK-WEQBUNFVSA-N

> <FORMULA>
C26H21F6NO5

> <MOLECULAR_WEIGHT>
541.4391

> <EXACT_MASS>
541.132392017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.98831971504275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-[(1Z)-3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
6.464984628

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.017324858721938

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619179091170313

> <JCHEM_PKA_STRONGEST_BASIC>
-6.658818146368405

> <JCHEM_POLAR_SURFACE_AREA>
85.62000000000002

> <JCHEM_REFRACTIVITY>
121.34710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrinathrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1029

> <NAME>
Acrinathrin

> <CAS>
101007-06-1

> <SYNONYMS>
(S)-a-Cyano-3-phenoxybenzyl (Z)-(1R,3S)-2,2-dimethyl-3-[2-(2,2,2-trifluoro-1-trifluoromethylethoxycarbonyl)vinyl]cyclopropanecarboxylate; (S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl}-2,2-dimethylcyclopropanecarboxylate; Rufast

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

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