Molecule

ID:56687

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO₂
Molecular Mass
263.51562
Exact Mass
261.93961918
Charge
0
InChI
InChI=1S/C9H8BrClO2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKey
LHMKCZJMSGRBSV-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Cl)Oc1ccc(cc1)Br
Isomeric Smiles
C(=O)(C(Oc1ccc(Br)cc1)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1644044
LogD (pH = 7.4)
3.1644044
Log P
3.1644044
Molar Refractivity
54.581
Polarizability
21.40989
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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