Compound class:
Metabolite
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
3
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
0
|
Topological polar surface area
|
71.77
|
Molecular weight
|
111.04
|
XLogP
|
0.26
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
Nc1ccnc(=O)[nH]1
|
Isomeric SMILES
|
Nc1ccnc(=O)[nH]1
|
InChI
|
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
|
InChI Key
|
OPTASPLRGRRNAP-UHFFFAOYSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|