Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20234249

Structure

InChI Key MGWVDTJIYUKWKX-UHFFFAOYSA-N
Smiles CN(C)CCCC1(O)c2c(cccc2)C(C)(C)c2c1cccc2
InChI
InChI=1S/C21H27NO/c1-20(2)16-10-5-7-12-18(16)21(23,14-9-15-22(3)4)19-13-8-6-11-17(19)20/h5-8,10-13,23H,9,14-15H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27N1O1
Molecular Weight 309.21
AlogP 3.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.47
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 85118-29-2
NORMAN SUSDAT
PubChem 3020378
ChemSpider 2287290.0