Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MD53YTF87S
EPA CompTox DTXSID5058771

Structure

InChI Key VSMXLKGFTKFOSB-UHFFFAOYSA-N
Smiles CCN1C(=O)Cc2ccccc12
InChI
InChI=1S/C10H11NO/c1-2-11-9-6-4-3-5-8(9)7-10(11)12/h3-6H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O1
Molecular Weight 161.08
AlogP 1.6
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.31
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 61-28-9
NORMAN SUSDAT
FDA SRS MD53YTF87S
PubChem 66135
ChemSpider 59523.0