Molecule

ID:75832

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₃
Molecular Mass
265.48844
Exact Mass
263.91888373
Charge
0
InChI
InChI=1S/C8H6BrClO3/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3,11H,1H3
InChIKey
DXRMNHFJAWRYHS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(cc1O)Cl
Isomeric Smiles
Oc1cc(c(cc1C(=O)OC)Br)Cl
Calculated Properties
JChem
Acid pKa
8.5542965
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.695575
LogD (pH = 7.4)
3.666789
Log P
3.6959548
Molar Refractivity
52.4918
Polarizability
20.338295
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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