Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068302

Structure

InChI Key QVXMQKVVQBXQPK-UHFFFAOYSA-N
Smiles CCNc1cc(NC(=O)C)ccc1
InChI
InChI=1S/C10H14N2O/c1-3-11-9-5-4-6-10(7-9)12-8(2)13/h4-7,11H,3H2,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O1
Molecular Weight 178.11
AlogP 2.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 44.62
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41378-27-2
NORMAN SUSDAT
PubChem 170497
ChemSpider 149068.0