Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40358476

Structure

InChI Key MXQUEDUMKWBYHI-UHFFFAOYSA-N
Smiles CCCc1nn(c2c1nc([nH]c2=O)c1ccccc1OCC)C
InChI
InChI=1S/C17H20N4O2/c1-4-8-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N4O2
Molecular Weight 312.16
AlogP 2.67
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 72.8
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 139756-21-1
NORMAN SUSDAT
PubChem 899745
ChemSpider 787185.0