Mrv1652306031608062D          

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M  END
> <DATABASE_ID>
CHEM012753

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC(C(C)=O)C(O)=NC1=CC=CC=C1C)C(O)=NC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H30Cl2N6O4/c1-19-9-5-7-11-27(19)37-33(45)31(21(3)43)41-39-29-15-13-23(17-25(29)35)24-14-16-30(26(36)18-24)40-42-32(22(4)44)34(46)38-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

> <INCHI_KEY>
LQZFGPJGXVFSTR-UHFFFAOYSA-N

> <FORMULA>
C34H30Cl2N6O4

> <MOLECULAR_WEIGHT>
657.55

> <EXACT_MASS>
656.1705589

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83026247745762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[3,3'-dichloro-4'-(2-{1-[(2-methylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2-methylphenyl)-3-oxobutanimidic acid

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
9.752456143038726

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4492701143191375

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5588947927053072

> <JCHEM_PKA_STRONGEST_BASIC>
1.8585022968923508

> <JCHEM_POLAR_SURFACE_AREA>
148.75999999999996

> <JCHEM_REFRACTIVITY>
185.23700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[3,3'-dichloro-4'-(2-{1-[(2-methylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2-methylphenyl)-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-

> <CAS>
5468-75-7

> <SYNONYMS>
2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxobutyramide]

> <TYPES>
PMT

$$$$