MRS2567   Click here for help

GtoPdb Ligand ID: 1752

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 88.9
Molecular weight 296.04
XLogP 7.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES S=C=Nc1ccc(cc1)CCc1ccc(cc1)N=C=S
Isomeric SMILES S=C=Nc1ccc(cc1)CCc1ccc(cc1)N=C=S
InChI InChI=1S/C16H12N2S2/c19-11-17-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)18-12-20/h3-10H,1-2H2
InChI Key KGPFLJVFCCOOEO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
Database Links Click here for help
GtoPdb PubChem SID 135650660
PubChem CID 11266452
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