Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50207860

Structure

InChI Key HAPHGZZVMBJCOX-UHFFFAOYSA-N
Smiles CC1(C)OC(C)(C)c2c1nnc(n2)c1cc(ccc1)[N+](=O)[O-]
InChI
InChI=1S/C15H16N4O3/c1-14(2)11-12(15(3,4)22-14)17-18-13(16-11)9-6-5-7-10(8-9)19(20)21/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N4O3
Molecular Weight 300.12
AlogP 2.95
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 91.04
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 59118-28-4
NORMAN SUSDAT
PubChem 100957
ChemSpider 91211.0