Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90433242

Structure

InChI Key SALNWJHEVGXTER-UHFFFAOYSA-N
Smiles COC(=O)C(CCn1cnc2c(Cl)nc(N)nc12)C(=O)OC
InChI
InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Cl1N5O4
Molecular Weight 327.07
AlogP 0.24
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 122.95
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 172529-93-0
NORMAN SUSDAT
PubChem 9949313
ChemSpider 8124924.0