Molecule
ID:72332
General Information
Molecular Formula
C₉H₉BrClNO
Molecular Mass
262.53086
Exact Mass
260.95560359
Charge
0
InChI
InChI=1S/C9H9BrClNO/c1-6(11)9(13)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,12,13)
InChIKey
LOJODIYHVDULGA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccccc1Br
Isomeric Smiles
C(=O)(Nc1c(Br)cccc1)C(Cl)C
Calculated Properties
JChem
Acid pKa
12.304059
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0858169
LogD (pH = 7.4)
3.0858116
Log P
3.0858169
Molar Refractivity
57.7909
Polarizability
21.78189
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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