Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1070430

Structure

InChI Key YFGXHOXJMJBGNY-UHFFFAOYSA-N
Smiles O=C1c2c(C(=O)c3c(Nc4ccccc4)ccc(Nc4ccccc4)c13)c(Nc1ccccc1)ccc2Nc1ccccc1
InChI
InChI=1S/C38H28N4O2/c43-37-33-29(39-25-13-5-1-6-14-25)21-22-30(40-26-15-7-2-8-16-26)34(33)38(44)36-32(42-28-19-11-4-12-20-28)24-23-31(35(36)37)41-27-17-9-3-10-18-27/h1-24,39-42H

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28N4O2
Molecular Weight 572.22
AlogP 9.44
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 82.26
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 66181-84-8
NORMAN SUSDAT
PubChem 105321
ChemSpider 95004.0