BW723C86   Click here for help

GtoPdb Ligand ID: 161

Synonyms: BW-72386
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 79.28
Molecular weight 286.11
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cc1c[nH]c2c1cc(OCc1cccs1)cc2)N
Isomeric SMILES CC(Cc1c[nH]c2c1cc(OCc1cccs1)cc2)N
InChI InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3
InChI Key ALFGDCNSEBJYSP-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel