Mrv0541 05061309492D          

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M  END
> <DATABASE_ID>
FDB016590

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/b30-28+,31-29+

> <INCHI_KEY>
ZMJZWRQKSFYRJU-FUEWEDNTSA-N

> <FORMULA>
C27H20N4O9S2

> <MOLECULAR_WEIGHT>
608.599

> <EXACT_MASS>
608.067169638

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
60.11013356940913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.5639681986265983

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.7473658028361427

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5197005088116526

> <JCHEM_PKA_STRONGEST_BASIC>
-0.857178183304986

> <JCHEM_POLAR_SURFACE_AREA>
218.86999999999998

> <JCHEM_REFRACTIVITY>
159.61910000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016590

> <GENERIC_NAME>
C.I. Food Brown 3

$$$$