Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FG7Z4T71Y4
EPA CompTox DTXSID3057694

Structure

InChI Key HWIIAAVGRHKSOJ-UHFFFAOYSA-N
Smiles COc1cc2nc(Cl)nc(N)c2cc1OC
InChI
InChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl1N3O2
Molecular Weight 239.05
AlogP 1.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 70.99
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 23680-84-4
NORMAN SUSDAT
FDA SRS FG7Z4T71Y4
PubChem 90235
ChemSpider 81461.0