7-[[3-(ACETYLAMINO)BENZOYL]AMINO]-4-HYDROXY-3-[[2-METHYL-4-[(2-METHYL-4-SULPHOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key LHYFMMXBRLXCJL-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4C)S(=O)(=O)O)C=C3C)C2O)S(=O)(=O)O)C=5C=CC=C(C5)NC(=O)C
InChI
InChI=1/C33H28N6O9S2/c1-18-13-25(36-37-29-12-9-26(14-19(29)2)49(43,44)45)8-11-28(18)38-39-31-30(50(46,47)48)17-22-16-24(7-10-27(22)32(31)41)35-33(42)21-5-4-6-23(15-21)34-20(3)40/h4-17,41H,1-3H3,(H,34,40)(H,35,42)(H,43,44,45)(H,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H28N6O9S2
Molecular Weight 716.14
AlogP 8.35
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 240.1
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 94108-92-6
NORMAN SUSDAT
CONTENTS