Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067823

Structure

InChI Key RQLMZSLFKGNXTO-UHFFFAOYSA-N
Smiles Nc1c(OCCCCCCO)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H21NO5/c21-18-15(26-10-6-2-1-5-9-22)11-14(23)16-17(18)20(25)13-8-4-3-7-12(13)19(16)24/h3-4,7-8,11,22-23H,1-2,5-6,9-10,21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N1O5
Molecular Weight 355.14
AlogP 2.68
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 109.85
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 34231-26-0
NORMAN SUSDAT
PubChem 118617
ChemSpider 106009.0