Molecule
ID:85486
General Information
Molecular Formula
C₂₀H₁₆Br₂O₂
Molecular Mass
448.14784
Exact Mass
445.95170375
Charge
0
InChI
InChI=1S/C20H16Br2O2/c1-24-17-10-8-14(9-11-17)18(21)19(22)20(23)16-7-6-13-4-2-3-5-15(13)12-16/h2-12,18-19H,1H3
InChIKey
NPXXZGDLGIEBSC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(C(C(=O)c1ccc2c(c1)cccc2)Br)Br
Isomeric Smiles
O=C(c1ccc2ccccc2c1)C(C(c1ccc(cc1)OC)Br)Br
Calculated Properties
JChem
Acid pKa
15.04629
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.9317193
LogD (pH = 7.4)
5.9317193
Log P
5.9317193
Molar Refractivity
103.4658
Polarizability
40.76686
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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