Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8065955

Structure

InChI Key AOJCELGWFFJVFH-UHFFFAOYSA-N
Smiles O=C1c2c(cccc2)C(=O)c2c1c(NCCc1ccccc1)ccc2NCCc1ccccc1
InChI
InChI=1S/C30H26N2O2/c33-29-23-13-7-8-14-24(23)30(34)28-26(32-20-18-22-11-5-2-6-12-22)16-15-25(27(28)29)31-19-17-21-9-3-1-4-10-21/h1-16,31-32H,17-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26N2O2
Molecular Weight 446.2
AlogP 5.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 58.2
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 15830-97-4
NORMAN SUSDAT
PubChem 85130
ChemSpider 76778.0