Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071954

Structure

InChI Key DQPSETABKZMTEZ-UHFFFAOYSA-N
Smiles CC(C)(O)C#Cc1cc(N)ccc1
InChI
InChI=1S/C11H13NO/c1-11(2,13)7-6-9-4-3-5-10(12)8-9/h3-5,8,13H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O1
Molecular Weight 175.1
AlogP 1.39
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 69088-96-6
NORMAN SUSDAT
PubChem 112236
ChemSpider 6146.0