Molecule
ID:5730
General Information
Molecular Formula
C₁₂H₈Br₂O
Molecular Mass
327.99932
Exact Mass
325.89418888
Charge
0
InChI
InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H
InChIKey
SKQRVOXIIAXXEM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1O)Br)c1ccccc1
Isomeric Smiles
c1c(Br)c(O)c(Br)cc1c1ccccc1
Calculated Properties
JChem
Acid pKa
6.7047186
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.828327
LogD (pH = 7.4)
4.0957
Log P
4.854411
Molar Refractivity
68.4207
Polarizability
27.406118
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.08
LOG S
-5.03
Solubility (Water)
3.03e-03 g/l
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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