[3H]MDL105519   

GtoPdb Ligand ID: 4088

   
Compound class: Synthetic organic
2D Structure
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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
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
Classification
Compound class Synthetic organic
IUPAC Name
3-(2-carboxy-2-phenyleth-1-en-1-yl)-4,6-dichloro-1H-indole-2-carboxylic acid
Database Links
GtoPdb PubChem SID 178100911
PubChem CID 4023
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