Molecule

ID:70181

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO₂
Molecular Mass
263.51562
Exact Mass
261.93961918
Charge
0
InChI
InChI=1S/C9H8BrClO2/c1-13-9(12)8(10)6-4-2-3-5-7(6)11/h2-5,8H,1H3
InChIKey
HMBUCZUZRQQJQD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccccc1Cl)Br
Isomeric Smiles
C(=O)(C(c1c(cccc1)Cl)Br)OC
Calculated Properties
JChem
Acid pKa
19.437912
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1858616
LogD (pH = 7.4)
3.1858616
Log P
3.1858616
Molar Refractivity
54.3122
Polarizability
21.348982
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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