Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068566

Structure

InChI Key CWYAQUMZIHGIEF-UHFFFAOYSA-N
Smiles O=C=NCCCCCCn1c(=O)oc(=O)n(CCCCCCN=C=O)c1=O
InChI
InChI=1S/C17H24N4O6/c22-13-18-9-5-1-3-7-11-20-15(24)21(17(26)27-16(20)25)12-8-4-2-6-10-19-14-23/h1-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24N4O6
Molecular Weight 380.17
AlogP 0.76
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 14.0
Polar Surface Area 133.07
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 50639-37-7
NORMAN SUSDAT
PubChem 170876
ChemSpider 149393.0