Mrv1652306031609222D          

 20 20  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    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
    1.4289   -1.6500    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
    1.4289   -0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  4  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045512

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20Cl2N2O2/c1-8(2)20-12-7-11(9(15)6-10(12)16)17-18-13(19)14(3,4)5/h6-8,17H,1-5H3,(H,18,19)

> <INCHI_KEY>
IRVAUMHWBDVRPH-UHFFFAOYSA-N

> <FORMULA>
C14H20Cl2N2O2

> <MOLECULAR_WEIGHT>
319.23

> <EXACT_MASS>
318.0901833

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.009800924387804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-2,2-dimethylpropanehydrazonic acid

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.514856370666665

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.639441070593481

> <JCHEM_PKA_STRONGEST_BASIC>
2.1589914627187046

> <JCHEM_POLAR_SURFACE_AREA>
53.85000000000001

> <JCHEM_REFRACTIVITY>
83.61080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-dichloro-5-isopropoxyphenyl)-2,2-dimethylpropanehydrazonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'-[2,4-dichloro-5-(1-methylethoxy)phenyl]-2,2-dimethylpropionohydrazide

> <CAS>
51167-18-1

$$$$