Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8FFU4K83E9
EPA CompTox DTXSID9059046

Structure

InChI Key HGHJYCKSBMCGRK-UHFFFAOYSA-N
Smiles [Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N.[H+]
InChI
InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15N3
Molecular Weight 237.13
AlogP 3.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 64.93
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 92-26-2
NORMAN SUSDAT
FDA SRS 8FFU4K83E9
PubChem 7081
ChemSpider 6814.0