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

Structure

InChI Key XUVITLRDQDBSSE-UHFFFAOYSA-N
Smiles O=C1C(OC(=S)N1CC)=CC=C2N(N=NN2CC)C
InChI
InChI=1/C11H15N5O2S/c1-4-15-10(17)8(18-11(15)19)6-7-9-14(3)12-13-16(9)5-2/h6-7H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N5O2S
Molecular Weight 281.09
AlogP 1.42
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 60.74
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 38660-41-2
NORMAN SUSDAT
PubChem 3016003