Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70974345

Structure

InChI Key TUXBVLXGIDGWBF-UHFFFAOYSA-N
Smiles O=C1C(=C(N=C2C=C(C=CN12)C)C)CCCl
InChI
InChI=1/C12H13ClN2O/c1-8-4-6-15-11(7-8)14-9(2)10(3-5-13)12(15)16/h4,6-7H,3,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13ClN2O
Molecular Weight 236.07
AlogP 2.09
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 34.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 58837-22-2
NORMAN SUSDAT
PubChem 100861