BMS641   Click here for help

GtoPdb Ligand ID: 2651

Synonyms: BMS 641 | BMS-641
PDB Ligand
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 1
Rotatable bonds 4
Topological polar surface area 37.3
Molecular weight 414.14
XLogP 8.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(ccc1C=Cc1ccc2c(c1)C(=CCC2(C)C)c1ccccc1)C(=O)O
Isomeric SMILES Clc1cc(ccc1/C=C/c1ccc2c(c1)C(=CCC2(C)C)c1ccccc1)C(=O)O
InChI InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
InChI Key FRTYVAKGTFXRNY-CSKARUKUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
Synonyms Click here for help
BMS 641 | BMS-641
Database Links Click here for help
CAS Registry No. 369364-50-1 (source: Scifinder)
GtoPdb PubChem SID 135650005
PubChem CID 22737393
RCSB PDB Ligand JYI
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