N-[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRYL]-5,8,13,14-TETRAHYDRO-5,8,14-TRIOXONAPHTH[2,3-C]ACRIDINE-10-CARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20883498

Structure

InChI Key RBKKSNZUCBLXGH-UHFFFAOYSA-N
Smiles O=C(NC1=CC=CC=2C(=O)C=3C(=CC=CC3C(=O)C12)NC(=O)C4=CC=C5NC=6C(=CC=C7C(=O)C=8C=CC=CC8C(=O)C76)C(=O)C5=C4)C=9C=CC=CC9
InChI
InChI=1/C43H23N3O7/c47-37-23-10-4-5-11-24(23)39(49)35-27(37)17-18-28-36(35)44-30-19-16-22(20-29(30)38(28)48)43(53)46-32-15-7-13-26-34(32)41(51)25-12-6-14-31(33(25)40(26)50)45-42(52)21-8-2-1-3-9-21/h1-20H,(H,44,48)(H,45,52)(H,46,53)

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H23N3O7
Molecular Weight 693.15
AlogP 7.5
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 166.32
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 6417-38-5
NORMAN SUSDAT
CONTENTS