Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70747511

Structure

InChI Key IVFPCTFUZXEDKP-UHFFFAOYSA-N
Smiles CC(CC1=CC=CC=C1)[N+](C)(CC#C)[O-]
InChI
InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N1O1
Molecular Weight 203.13
AlogP 2.2
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.06
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 366462-61-5
NORMAN SUSDAT
PubChem 11447032
ChemSpider 9621885.0