Molecule
ID:80895
General Information
Molecular Formula
C₂₀H₂₂Br₂O
Molecular Mass
438.19608
Exact Mass
436.00373932
Charge
0
InChI
InChI=1S/C20H22Br2O/c1-11-12(2)14(4)17(15(5)13(11)3)20(23)19(22)18(21)16-9-7-6-8-10-16/h6-10,18-19H,1-5H3
InChIKey
YORUIFVMXANPSV-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)c1c(C)c(C)c(c(c1C)C)C)C(c1ccccc1)Br
Isomeric Smiles
O=C(c1c(c(c(c(c1C)C)C)C)C)C(C(c1ccccc1)Br)Br
Calculated Properties
JChem
Acid pKa
15.36564
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
7.667021
LogD (pH = 7.4)
7.667021
Log P
7.667021
Molar Refractivity
105.7584
Polarizability
39.62016
Polar Surface Area
17.07
Rotatable Bonds
4
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
No Data Available
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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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