Molecule

ID:98256

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrClFN
Molecular Mass
226.4739432
Exact Mass
224.9356171
Charge
0
InChI
InChI=1S/C6H5BrFN.ClH/c7-5-3-4(8)1-2-6(5)9;/h1-3H,9H2;1H
InChIKey
NTLUSHRFXLSKIZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)N.Cl
Isomeric Smiles
Nc1c(cc(cc1)F)Br.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0551982
LogD (pH = 7.4)
2.055767
Log P
2.0557745
Molar Refractivity
38.5976
Polarizability
14.128248
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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