Mrv1652306031608372D          

 25 26  0  0  0  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  4  0  0  0
 24 23  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044849

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1=CC(=CC(C(C)CC)=C1O)N=NC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24Cl2N2O/c1-5-12(3)16-9-15(10-17(20(16)25)13(4)6-2)24-23-14-7-8-18(21)19(22)11-14/h7-13,25H,5-6H2,1-4H3

> <INCHI_KEY>
QGBSZIKJULOEDZ-UHFFFAOYSA-N

> <FORMULA>
C20H24Cl2N2O

> <MOLECULAR_WEIGHT>
379.33

> <EXACT_MASS>
378.1265688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6631179943284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis(butan-2-yl)-4-[2-(3,4-dichlorophenyl)diazen-1-yl]phenol

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
8.662819151666667

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.383134743603218

> <JCHEM_PKA_STRONGEST_BASIC>
0.3936595078049828

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
109.55109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3,4-dichlorophenyl)diazen-1-yl]-2,6-bis(sec-butyl)phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(3,4-dichlorophenylazo)-2,6-di-sec-butyl-phenol

> <CAS>
124719-26-2

$$$$