Mrv1572004251606102D          

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M  END
> <DATABASE_ID>
CHEM009477

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)C1=CC(=C2C(C=CC(=O)\C2=N/NC2=CC=C(C=C2)C2=CC=C(NN=C3C=CC(=O)C=C3)C=C2)=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H20N4O8S2/c33-23-12-10-22(11-13-23)30-29-20-6-1-17(2-7-20)18-3-8-21(9-4-18)31-32-28-25(34)14-5-19-15-24(41(35,36)37)16-26(27(19)28)42(38,39)40/h1-16,29,31H,(H,35,36,37)(H,38,39,40)/b32-28+

> <INCHI_KEY>
PCYZZONFKGFGEJ-VEWQFJOQSA-N

> <FORMULA>
C28H20N4O8S2

> <MOLECULAR_WEIGHT>
604.61

> <EXACT_MASS>
604.072255968

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
60.20560980027382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z)-7-oxo-8-(2-{4'-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-[1,1'-biphenyl]-4-yl}hydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulfonic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
2.697065093265567

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.519815378567375

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2733537087826132

> <JCHEM_PKA_STRONGEST_BASIC>
5.350776265271833

> <JCHEM_POLAR_SURFACE_AREA>
191.65999999999997

> <JCHEM_REFRACTIVITY>
160.99239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-7-oxo-8-(2-{4'-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-[1,1'-biphenyl]-4-yl}hydrazin-1-ylidene)naphthalene-1,3-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[2-[4'-[2-(4-hydroxyphenyl)diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-

> <CAS>
117-33-9

$$$$