Molecule

ID:4153

General Information
Structure
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Molecular Formula
C₆H₅BrO
Molecular Mass
173.0073
Exact Mass
171.95237678
Charge
0
InChI
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChIKey
VADKRMSMGWJZCF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1Br
Isomeric Smiles
Oc1ccccc1Br
Calculated Properties
JChem
Acid pKa
8.155259
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.43748
LogD (pH = 7.4)
2.368648
Log P
2.4384332
Molar Refractivity
35.6617
Polarizability
13.7880945
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.52
LOG S
-1.36
Solubility (Water)
7.60e+00 g/l
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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