Molecule
ID:21816
General Information
Molecular Formula
C₁₂H₉BrO
Molecular Mass
249.10326
Exact Mass
247.98367691
Charge
0
InChI
InChI=1S/C12H9BrO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H
InChIKey
DZGMMVYPLBTLRQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1Br)c1ccccc1
Isomeric Smiles
c1(cc(c(cc1)O)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.050965
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0844474
LogD (pH = 7.4)
3.998754
Log P
4.0856586
Molar Refractivity
60.7979
Polarizability
24.534166
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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