Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CD2MR78LUY
EPA CompTox DTXSID80216682

Structure

InChI Key HDKCUVFLXISKKK-UHFFFAOYSA-N
Smiles CC(C)Cn1c(=O)c2c(c1=O)c(N)c1c(=O)c3c(cccc3)c(=O)c1c2N
InChI
InChI=1S/C20H17N3O4/c1-8(2)7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-3-4-6-10(9)18(12)25/h3-6,8H,7,21-22H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17N3O4
Molecular Weight 363.12
AlogP 1.08
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 125.25
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 6647-27-4
NORMAN SUSDAT
FDA SRS CD2MR78LUY
PubChem 81154
ChemSpider 73220.0