Mrv1572004251605362D          

 30 32  0  0  0  0            999 V2000
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM009016

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(NN=C2C=CC(=O)C=C2)C=C(C)C(=C1)N=NC1=CC=C(OCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O4/c1-15-13-21(26-24-16-3-7-18(28)8-4-16)22(29-2)14-20(15)25-23-17-5-9-19(10-6-17)30-12-11-27/h3-10,13-14,26-27H,11-12H2,1-2H3

> <INCHI_KEY>
WGGAMPOJGIZCKA-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O4

> <MOLECULAR_WEIGHT>
406.442

> <EXACT_MASS>
406.164105204

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48141170458251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-{2-[4-(2-hydroxyethoxy)phenyl]diazen-1-yl}-2-methoxy-5-methylphenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
5.052848922000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.761833281864128

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.994852993729776

> <JCHEM_PKA_STRONGEST_BASIC>
4.4696616732608865

> <JCHEM_POLAR_SURFACE_AREA>
104.87

> <JCHEM_REFRACTIVITY>
121.34539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-{2-[4-(2-hydroxyethoxy)phenyl]diazen-1-yl}-2-methoxy-5-methylphenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 4-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-

> <CAS>
10196-13-1

$$$$