Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JEX5ZVV55Y
EPA CompTox DTXSID00150175

Structure

InChI Key RGRUKJFIPJHWNL-UHFFFAOYSA-N
Smiles CC(C)c1c(O)cc(C)c(N)c1
InChI
InChI=1S/C10H15NO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1O1
Molecular Weight 165.12
AlogP 2.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 46.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1128-28-5
NORMAN SUSDAT
FDA SRS JEX5ZVV55Y
PubChem 70781
ChemSpider 63946.0