3-HYDROXY-4-[[4-[6-[[2-HYDROXY-3-[(PHENYLAMINO)CARBONYL]NAPHTHYL]AZO]BENZOXAZOL-2-YL]PHENYL]AZO]-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE

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

Structure

InChI Key ZOWUFUYWSKWDTP-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4)C5=NC=6C=CC(N=NC7=C(O)C(=CC=8C=CC=CC87)C(=O)NC=9C=CC=CC9)=CC6O5)=C2O
InChI
InChI=1/C47H31N7O5/c55-43-37(45(57)48-31-13-3-1-4-14-31)25-29-11-7-9-17-35(29)41(43)53-51-33-21-19-28(20-22-33)47-50-39-24-23-34(27-40(39)59-47)52-54-42-36-18-10-8-12-30(36)26-38(44(42)56)46(58)49-32-15-5-2-6-16-32/h1-27,55-56H,(H,48,57)(H,49,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H31N7O5
Molecular Weight 773.24
AlogP 13.32
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 181.11
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 79832-56-7
NORMAN SUSDAT
CONTENTS