Molecule

ID:79302

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrClO
Molecular Mass
261.5428
Exact Mass
259.96035462
Charge
0
InChI
InChI=1S/C10H10BrClO/c1-6-3-4-8(5-9(6)12)10(13)7(2)11/h3-5,7H,1-2H3
InChIKey
RGMFWCVOMGKIJM-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccc(c(c1)Cl)C)Br
Isomeric Smiles
O=C(c1ccc(c(c1)Cl)C)C(Br)C
Calculated Properties
JChem
Acid pKa
15.94101
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9399626
LogD (pH = 7.4)
3.9399626
Log P
3.9399626
Molar Refractivity
58.5374
Polarizability
22.292946
Polar Surface Area
17.07
Rotatable Bonds
2
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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