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 QFZQBHQQRWUYPK-UHFFFAOYSA-N
Smiles Cc1noc(n1)c2ccccn2
InChI
InChI=1S/C8H7N3O/c1-6-10-8(12-11-6)7-4-2-3-5-9-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O
Molecular Weight 161.16
AlogP 0.76
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 51.81
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL2268705
PubChem 570918
SureChEMBL SCHEMBL8360130