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 WPSIEWINXDEPSV-UHFFFAOYSA-N
Smiles o1ncnc1c2cccnc2
InChI
InChI=1S/C7H5N3O/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N3O
Molecular Weight 147.13
AlogP 0.37
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 11.0

Cross References

Resources Reference
ChEMBL CHEMBL2268706
PubChem 14763501
SureChEMBL SCHEMBL255920