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

Structure

InChI Key OUKJZHRCKQJXSU-UHFFFAOYSA-N
Smiles Cc1cc(c(O)c(C)c1CC#N)C(C)(C)C
InChI
InChI=1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N1O1
Molecular Weight 217.15
AlogP 3.37
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 44.02
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 55699-10-0
NORMAN SUSDAT
PubChem 108756
ChemSpider 97795.0