biphenylindanone A   Click here for help

GtoPdb Ligand ID: 3954

Abbreviated name: BINA
Synonyms: LS-193,571
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 63.6
Molecular weight 454.21
XLogP 7.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1c(OCc2cccc(c2)c2ccc(cc2)C(=O)O)cc2c(c1C)C(=O)C(C2)C1CCCC1
Isomeric SMILES Cc1c(OCc2cccc(c2)c2ccc(cc2)C(=O)O)cc2c(c1C)C(=O)C(C2)C1CCCC1
InChI InChI=1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)
InChI Key KMKBEESNZAPKMP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid
Synonyms Click here for help
LS-193,571
Database Links Click here for help
CAS Registry No. 866823-73-6 (source: Scifinder)
ChEMBL Ligand CHEMBL593013
GtoPdb PubChem SID 178100781
PubChem CID 9868580
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Wikipedia Biphenylindanone_A

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BINA
Cat. No. 4048