Mrv1652309121723362D          

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M  END
> <DATABASE_ID>
CHEM034655

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(N\N=C2/C(=O)C(=CC3=C2C=CC=C3)C(O)=O)C(=C1)S(O)(=O)=O.CC1=CC=C(\N=N\C2=C(O)C(=CC3=C2C=CC=C3)C(O)=O)C(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H14N2O6S/c2*1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26);2-9,19H,1H3,(H,22,23)(H,24,25,26)/b20-19+;20-16-

> <INCHI_KEY>
VGVCZTSVGFCNSP-ZESYTTPRSA-N

> <FORMULA>
C36H28N4O12S2

> <MOLECULAR_WEIGHT>
772.76

> <EXACT_MASS>
772.114514706

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77562099219633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-[2-(4-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid; 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
2.1987358747324914

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.116660289766737

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.294120977676325

> <JCHEM_PKA_STRONGEST_BASIC>
1.4711719228992481

> <JCHEM_POLAR_SURFACE_AREA>
133.13

> <JCHEM_REFRACTIVITY>
99.64069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[2-(4-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxylic acid; 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lithol Rubine

> <CAS>
16014-23-6

$$$$