Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70626256

Structure

InChI Key KZNXGHYOSBOMJW-UHFFFAOYSA-N
Smiles CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)C(=O)O)C
InChI
InChI=1S/C18H20N4O4/c1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(18(24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,20,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N4O4
Molecular Weight 356.15
AlogP 2.44
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 109.58
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 358390-39-3
NORMAN SUSDAT
PubChem 22498821
ChemSpider 11436242.0