Molecule
ID:5731
General Information
Molecular Formula
C₁₂H₈Br₂O₂
Molecular Mass
343.99872
Exact Mass
341.8891035
Charge
0
InChI
InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
InChIKey
CRSZEDOZGJPOHP-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Oc2ccccc2)cc(c1O)Br
Isomeric Smiles
c1c(Br)c(O)c(Br)cc1Oc1ccccc1
Calculated Properties
JChem
Acid pKa
6.9581075
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.6927185
LogD (pH = 7.4)
4.140407
Log P
4.707473
Molar Refractivity
69.5253
Polarizability
26.99991
Polar Surface Area
29.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.76
LOG S
-4.62
Solubility (Water)
8.17e-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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