Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H3988M64PU
EPA CompTox DTXSID5034141

Structure

InChI Key CLPFFLWZZBQMAO-UHFFFAOYSA-N
Smiles N#Cc1ccc(cc1)C1CCCc2cncn12
InChI
InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N3
Molecular Weight 223.11
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 41.61
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 102676-47-1
NORMAN SUSDAT
FDA SRS H3988M64PU
PubChem 59693
ChemSpider 53850.0