Mrv1572004191602182D          

 21 21  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  3  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  4  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008249

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)(N=C(O)C(C)OC1=C(Cl)C=C(Cl)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)

> <INCHI_KEY>
IUOKJNROJISWRO-UHFFFAOYSA-N

> <FORMULA>
C15H18Cl2N2O2

> <MOLECULAR_WEIGHT>
329.22

> <EXACT_MASS>
328.0745332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.12415870048483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanimidic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.731706557333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.763834030263209

> <JCHEM_PKA_STRONGEST_BASIC>
-1.182597366110579

> <JCHEM_POLAR_SURFACE_AREA>
65.61

> <JCHEM_REFRACTIVITY>
83.21660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenoxanil

> <CAS>
115852-48-7

$$$$