3-[[5-[[4-[[[4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-2,4-DIHYDROXYPHENYL]AZO]-4-HYDROXYBENZENESULPHONIC ACID

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

Structure

InChI Key CLGCCWRIRMVLNM-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(N=NC2C(=O)NN=C2C)C=C1)C3=CC=C(N=NC=4C=C(N=NC5=CC(=CC=C5O)S(=O)(=O)O)C(O)=CC4O)C=C3
InChI
InChI=1/C29H23N9O8S/c1-15-27(29(43)38-31-15)37-33-19-8-6-17(7-9-19)30-28(42)16-2-4-18(5-3-16)32-34-22-13-23(26(41)14-25(22)40)36-35-21-12-20(47(44,45)46)10-11-24(21)39/h2-14,27,39-41H,1H3,(H,30,42)(H,38,43)(H,44,45,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23N9O8S
Molecular Weight 657.14
AlogP 7.32
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 266.76
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 84963-11-1
NORMAN SUSDAT
PubChem 3020265
CONTENTS