Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1066520

Structure

InChI Key AWGCJODNVVGFRV-UHFFFAOYSA-N
Smiles CC(C)CNc1ccc(NCC(C)C)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C22H26N2O2/c1-13(2)11-23-17-9-10-18(24-12-14(3)4)20-19(17)21(25)15-7-5-6-8-16(15)22(20)26/h5-10,13-14,23-24H,11-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N2O2
Molecular Weight 350.2
AlogP 4.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 58.2
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 19720-45-7
NORMAN SUSDAT
PubChem 88210
ChemSpider 79577.0