Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90539192

Structure

InChI Key XWDNLTCJJYYYCI-UHFFFAOYSA-N
Smiles NNc1cc(ncn1)N1CCOCC1
InChI
InChI=1S/C8H13N5O/c9-12-7-5-8(11-6-10-7)13-1-3-14-4-2-13/h5-6H,1-4,9H2,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N5O1
Molecular Weight 195.11
AlogP -0.4
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 76.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5767-36-2
NORMAN SUSDAT
PubChem 13393622
ChemSpider 21501400.0