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

Structure

InChI Key PVGZNWILBGFDNQ-UHFFFAOYSA-N
Smiles O=C1C(SC(=S)N1CC=C)=CC=C2N(N=NN2C)C
InChI
InChI=1/C11H13N5OS2/c1-4-7-16-10(17)8(19-11(16)18)5-6-9-14(2)12-13-15(9)3/h4-6H,1,7H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N5OS2
Molecular Weight 295.06
AlogP 1.92
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 51.51
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 93838-98-3
NORMAN SUSDAT
PubChem 3022521