Molecule

ID:53026

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrCl
Molecular Mass
219.50612
Exact Mass
217.94978994
Charge
0
InChI
InChI=1S/C8H8BrCl/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
InChIKey
QBPPJEQXSUCTQP-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc(Cl)ccc1C
Isomeric Smiles
c1(c(ccc(c1)Cl)C)CBr
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.8634493
LogD (pH = 7.4)
3.8634493
Log P
3.8634493
Molar Refractivity
48.7544
Polarizability
18.511986
Polar Surface Area
0.0
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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