Molecule
ID:80073
General Information
Molecular Formula
C₂₃H₂₀Br₂O₂
Molecular Mass
488.2117
Exact Mass
485.98300388
Charge
0
InChI
InChI=1S/C23H20Br2O2/c1-16-11-13-18(14-12-16)21(24)22(25)23(26)19-9-5-6-10-20(19)27-15-17-7-3-2-4-8-17/h2-14,21-22H,15H2,1H3
InChIKey
NQMMFKFBNQKYOM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(C(C(=O)c1ccccc1OCc1ccccc1)Br)Br
Isomeric Smiles
O=C(c1ccccc1OCc1ccccc1)C(C(c1ccc(cc1)C)Br)Br
Calculated Properties
JChem
Acid pKa
14.611196
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.180137
LogD (pH = 7.4)
7.180137
Log P
7.180137
Molar Refractivity
116.6694
Polarizability
44.646595
Polar Surface Area
26.3
Rotatable Bonds
7
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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