Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067679

Structure

InChI Key SDEJCUPNRCXJQN-UHFFFAOYSA-N
Smiles COc1c(N)c2nc(C)c(C)nc2cc1
InChI
InChI=1S/C11H13N3O/c1-6-7(2)14-11-8(13-6)4-5-9(15-3)10(11)12/h4-5H,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N3O1
Molecular Weight 203.11
AlogP 1.84
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 61.03
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 32387-83-0
NORMAN SUSDAT
PubChem 122603
ChemSpider 109310.0