|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
4
|
Hydrogen bond donors
|
3
|
Rotatable bonds
|
4
|
Topological polar surface area
|
90.39
|
Molecular weight
|
375.01
|
XLogP
|
4.71
|
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
|
Clc1cc(Cl)c2c(c1)[nH]c(c2C=C(c1ccccc1)C(=O)O)C(=O)O
|
Isomeric SMILES
|
Clc1cc(Cl)c2c(c1)[nH]c(c2C=C(c1ccccc1)C(=O)O)C(=O)O
|
InChI
|
InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)
|
InChI Key
|
LPWVUDLZUVBQGP-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/)
|
|