compound 6o [PMID: 19524438]   Click here for help

GtoPdb Ligand ID: 5800

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 125.7
Molecular weight 319.04
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1n[nH]c(c1)N(Cc1cscc1)Cc1cscc1
Isomeric SMILES OC(=O)c1n[nH]c(c1)N(Cc1cscc1)Cc1cscc1
InChI InChI=1S/C14H13N3O2S2/c18-14(19)12-5-13(16-15-12)17(6-10-1-3-20-8-10)7-11-2-4-21-9-11/h1-5,8-9H,6-7H2,(H,15,16)(H,18,19)
InChI Key SQUDZZYXGWLQLZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[bis(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL564300
GtoPdb PubChem SID 178102425
PubChem CID 44250176
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