Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0I67838Y8K
EPA CompTox DTXSID6047444

Structure

InChI Key XOKMRXSMOHCNIX-UHFFFAOYSA-N
Smiles Cc1ccc2NCCCc2c1
InChI
InChI=1S/C10H13N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1
Molecular Weight 147.1
AlogP 2.35
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 12.03
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 91-61-2
NORMAN SUSDAT
FDA SRS 0I67838Y8K
PubChem 66678
ChemSpider 60044.0