Molecule

ID:42985

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO
Molecular Mass
247.51622
Exact Mass
245.94470456
Charge
0
InChI
InChI=1S/C9H8BrClO/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6H,1H3
InChIKey
OFNMQTRHMBQQEA-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C(=O)C(Br)C
Isomeric Smiles
C(=O)(c1cc(Cl)ccc1)C(Br)C
Calculated Properties
JChem
Acid pKa
15.777296
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4265413
LogD (pH = 7.4)
3.4265413
Log P
3.4265413
Molar Refractivity
53.4962
Polarizability
20.553492
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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