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 MLRNIXKWTAAFJT-UHFFFAOYSA-N
Smiles Cc1nsc(n1)c2ccncc2
InChI
InChI=1S/C8H7N3S/c1-6-10-8(12-11-6)7-2-4-9-5-3-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3S
Molecular Weight 177.23
AlogP 0.89
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 66.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL2272951
PubChem 12600756