Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00611630

Structure

InChI Key JMINGHHRIRWKPP-UHFFFAOYSA-N
Smiles CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)N(=O)=O)C
InChI
InChI=1S/C17H19N5O4/c1-4-6-12-14-15(21(3)20-12)17(23)19-16(18-14)11-9-10(22(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5O4
Molecular Weight 357.14
AlogP 2.58
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 115.94
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 147676-99-1
NORMAN SUSDAT
PubChem 21250792
ChemSpider 13626476.0