Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8066848

Structure

InChI Key KGVCQNVBXRSVIN-UHFFFAOYSA-N
Smiles CC1(C)CC(O)(CC(C)(C)N1)C#N
InChI
InChI=1S/C10H18N2O/c1-8(2)5-10(13,7-11)6-9(3,4)12-8/h12-13H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18N2O1
Molecular Weight 182.14
AlogP 1.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 56.05
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 23037-20-9
NORMAN SUSDAT
PubChem 90874
ChemSpider 82056.0