Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9Y3W2040P1
EPA CompTox DTXSID8062573

Structure

InChI Key RHGBRYSELHPAFL-UHFFFAOYSA-N
Smiles CCCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCCC)cc1
InChI
InChI=1S/C24H30N2O2/c1-3-5-9-15-25-19-13-14-20(26-16-10-6-4-2)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h7-8,11-14,25-26H,3-6,9-10,15-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30N2O2
Molecular Weight 378.23
AlogP 5.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 58.2
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 2646-15-3
NORMAN SUSDAT
FDA SRS 9Y3W2040P1
ChemSpider 68356.0