Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X4AGV899AM
EPA CompTox DTXSID70180585

Structure

InChI Key BMTDPXOFINIBGC-UHFFFAOYSA-N
Smiles Oc1cccc(c1)N1CCCC1
InChI
InChI=1S/C10H13NO/c12-10-5-3-4-9(8-10)11-6-1-2-7-11/h3-5,8,12H,1-2,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O1
Molecular Weight 163.1
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.47
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 25912-16-7
NORMAN SUSDAT
FDA SRS X4AGV899AM
PubChem 117664
ChemSpider 104750.0