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

Structure

InChI Key YEWYDARQNZJLML-UHFFFAOYSA-N
Smiles CC(C)(C)NCCC1(O)CC(=C(N)C(=C1)Cl)Cl
InChI
InChI=1S/C12H20Cl2N2O/c1-11(2,3)16-5-4-12(17)6-8(13)10(15)9(14)7-12/h6,9,15-17H,4-5,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20Cl2N2O1
Molecular Weight 278.1
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 56.11
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 50306-01-9
NORMAN SUSDAT