Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TW3E7TG8SM
EPA CompTox DTXSID30233723

Structure

InChI Key SJONDWFGXJKKJU-UHFFFAOYSA-N
Smiles CCN(C(=O)C)c1nc(NC2CCCC2)nc(Cl)n1
InChI
InChI=1S/C12H18ClN5O/c1-3-18(8(2)19)12-16-10(13)15-11(17-12)14-9-6-4-5-7-9/h9H,3-7H2,1-2H3,(H,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18Cl1N5O1
Molecular Weight 283.12
AlogP 1.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 74.24
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 84712-79-8
NORMAN SUSDAT
FDA SRS TW3E7TG8SM
PubChem 11970864
ChemSpider 10144245.0