Molecule

ID:6817

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrCl
Molecular Mass
219.50612
Exact Mass
217.94978994
Charge
0
InChI
InChI=1S/C8H8BrCl/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
InChIKey
PKTXUGAXFJNLQR-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(cc(c(c(c1)C)Cl)C)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.3728857
LogD (pH = 7.4)
4.3728857
Log P
4.3728857
Molar Refractivity
48.568
Polarizability
18.535902
Polar Surface Area
0.0
Rotatable Bonds
0
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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