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

Structure

InChI Key BTEPYCPXBCCSDL-UHFFFAOYSA-N
Smiles ON=C(c1csc(N)n1)C(=O)OCC
InChI
InChI=1/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3O3S
Molecular Weight 215.04
AlogP 0.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 98.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 60845-81-0
NORMAN SUSDAT