Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7G7VT35H29
EPA CompTox DTXSID5048180

Structure

InChI Key OAPDPORYXWQVJE-UHFFFAOYSA-N
Smiles CCCc1ccc(N)cc1
InChI
InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 2.22
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2696-84-6
NORMAN SUSDAT
FDA SRS 7G7VT35H29
PubChem 75908
ChemSpider 21159695.0