Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70983851

Structure

InChI Key LBQLWRPHYYZOOI-UHFFFAOYSA-N
Smiles O=C(OC)N1N(C(=O)OC)C2C1C3CC2C4N(N=NC43)C5=CC=C(Cl)C=C5
InChI
InChI=1/C17H18ClN5O4/c1-26-16(24)22-14-10-7-11(15(14)23(22)17(25)27-2)13-12(10)19-20-21(13)9-5-3-8(18)4-6-9/h3-6,10-15H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18ClN5O4
Molecular Weight 391.1
AlogP 2.72
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 1.0
Polar Surface Area 87.04
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 65244-18-0
NORMAN SUSDAT
PubChem 6455084