4-[[5-[[4-[(2-CARBOXY-4-SULPHOPHENYL)AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

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

Structure

InChI Key OEXWFTBEVWOXEJ-UHFFFAOYSA-N
Smiles O=C(O)C1=CC(=CC=C1NC=2N=C(Cl)N=C(N2)NC3=CC=C(C(N=NC4C(=O)N(N=C4C(=O)O)C5=CC=C(C=C5)S(=O)(=O)O)=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1/C26H18ClN9O14S3/c27-24-30-25(32-26(31-24)29-16-7-6-14(52(45,46)47)10-15(16)22(38)39)28-11-1-8-18(53(48,49)50)17(9-11)33-34-19-20(23(40)41)35-36(21(19)37)12-2-4-13(5-3-12)51(42,43)44/h1-10,19H,(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,28,29,30,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18ClN9O14S3
Molecular Weight 810.98
AlogP 1.23
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 364.29
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 62223-58-9
NORMAN SUSDAT
PubChem 6454367
CONTENTS