Molecule

ID:75587

General Information
Structure
Molecular Formula
C₇H₆BrCl₂N
Molecular Mass
254.93924
Exact Mass
252.90606656
Charge
0
InChI
InChI=1S/C7H6BrCl2N/c1-3-4(8)2-5(9)7(11)6(3)10/h2H,11H2,1H3
InChIKey
YMEGPUJTODAJBS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c(c(c1N)Cl)C
Isomeric Smiles
Nc1c(cc(c(c1Cl)C)Br)Cl
Calculated Properties
JChem
Acid pKa
17.881746
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6345563
LogD (pH = 7.4)
3.634583
Log P
3.6345832
Molar Refractivity
53.032
Polarizability
19.966171
Polar Surface Area
26.02
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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