Molecule

ID:77186

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClO
Molecular Mass
245.50034
Exact Mass
243.92905449
Charge
0
InChI
InChI=1S/C9H6BrClO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5H2
InChIKey
IGVKTJSZEQNSNH-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc2c(o1)ccc(c2)Br
Isomeric Smiles
o1c(cc2c1ccc(c2)Br)CCl
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.408365
LogD (pH = 7.4)
3.408365
Log P
3.408365
Molar Refractivity
52.2663
Polarizability
21.14728
Polar Surface Area
13.14
Rotatable Bonds
1
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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