Molecule

ID:79749

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrClNO
Molecular Mass
324.60024
Exact Mass
322.97125366
Charge
0
InChI
InChI=1S/C14H11BrNO.ClH/c15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16;/h1-11H;1H/q+1;/p-1
InChIKey
KOTIMQDKLGNSSL-UHFFFAOYSA-M
Canonic Smiles
Brc1ccc(cc1)C(=O)/C=C/[n+]1ccccc1.[Cl-]
Isomeric Smiles
[n+]1(ccccc1)/C=C/C(=O)c1ccc(cc1)Br.[Cl-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.7339901
Log P
-0.73399055
Molar Refractivity
72.5042
Polarizability
27.383644
Polar Surface Area
20.95
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
12.65447
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.7339905
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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