Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10868810

Structure

InChI Key LNODIGSABOGNBQ-UHFFFAOYSA-N
Smiles CCC(C)C(=O)N(C)c1ccccc1
InChI
InChI=1S/C12H17NO/c1-4-10(2)12(14)13(3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1O1
Molecular Weight 191.13
AlogP 2.7
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.31
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 84434-18-4
NORMAN SUSDAT
PubChem 163414
ChemSpider 143374.0