Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CT7C6AR5DD
EPA CompTox DTXSID6068272

Structure

InChI Key KZFUMWVJJNDGAU-UHFFFAOYSA-N
Smiles CCN(CC)c1cc2c(cc1)cc(c1nc3c(cccc3)n1C)c(=O)o2
InChI
InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N3O2
Molecular Weight 347.16
AlogP 4.19
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 51.27
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 41044-12-6
NORMAN SUSDAT
FDA SRS CT7C6AR5DD
PubChem 100335
ChemSpider 90669.0