Mrv0541 02241204382D          

 26 28  0  0  0  0            999 V2000
    2.6041   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -3.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1846

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3

> <INCHI_KEY>
XQUXKZZNEFRCAW-UHFFFAOYSA-N

> <FORMULA>
C22H23NO3

> <MOLECULAR_WEIGHT>
349.4229

> <EXACT_MASS>
349.167793607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50099790015032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.84912576

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196722796632

> <JCHEM_PKA_STRONGEST_BASIC>
-7.131896847976252

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
98.52200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Rody

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1846

> <NAME>
Fenpropathrin

> <CAS>
39515-41-8

> <SYNONYMS>
(+-)-fenpropathrin; 2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester; Danimen; Danitol; Danitol fiori; Danitrol; Fenpropanate; Fenpropathrin, (+-)-isomer; Fenpropathrin, (r)-isomer; Fenpropathrin, (s)-isomer; Fenpropathrine; Herald; Kilumal; Meiothrin; Meothrin; Miothrin; Ortho danitol; RODY; Smash; TAME

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

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