Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00178591

Structure

InChI Key LYPUAMVCOPJRES-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1C(=O)OCCCCCCO
InChI
InChI=1S/C21H21NO6/c22-18-14(21(27)28-10-6-2-1-5-9-23)11-15(24)16-17(18)20(26)13-8-4-3-7-12(13)19(16)25/h3-4,7-8,11,23-24H,1-2,5-6,9-10,22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N1O6
Molecular Weight 383.14
AlogP 2.46
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 126.92
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 23893-98-3
NORMAN SUSDAT
PubChem 90294
ChemSpider 81518.0