Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID701003802

Structure

InChI Key CIUXTSYPIIGKAD-OLZOCXBDSA-N
Smiles O=C(OCC)N1CCC(NC2=CC=C(Cl)C=C2N)C(O)C1
InChI
InChI=1/C14H20ClN3O3/c1-2-21-14(20)18-6-5-12(13(19)8-18)17-11-4-3-9(15)7-10(11)16/h3-4,7,12-13,17,19H,2,5-6,8,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20ClN3O3
Molecular Weight 313.12
AlogP 1.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 87.82
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 83763-27-3
NORMAN SUSDAT
PubChem 21149586