Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00647176

Structure

InChI Key RCZJXCXNYGHNSR-UHFFFAOYSA-N
Smiles CC#CCn1c(Br)nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12
InChI
InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17Br1N6O2
Molecular Weight 452.06
AlogP 1.98
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 3.0
Polar Surface Area 87.6
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 853029-57-9
NORMAN SUSDAT
PubChem 24750049
ChemSpider 26519352.0