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 NHOPCJUJLQUNMD-UHFFFAOYSA-N
Smiles c1cncc(c1)c2ncns2
InChI
InChI=1S/C7H5N3S/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N3S
Molecular Weight 163.2
AlogP 0.93
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 11.0

Cross References

Resources Reference
ChEMBL CHEMBL2272949
PubChem 12600754
SureChEMBL SCHEMBL9147901