Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QQNCAJNVFNTKFY-UHFFFAOYSA-N
Smiles CN1CCC=C(C1)c2ncns2
InChI
InChI=1S/C8H11N3S/c1-11-4-2-3-7(5-11)8-9-6-10-12-8/h3,6H,2,4-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N3S
Molecular Weight 181.26
AlogP 1.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 57.26
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL64161
PubChem 14763502
SureChEMBL SCHEMBL9147916
ZINC ZINC26168472