Molecule
ID:98257
General Information
Molecular Formula
C₆H₆BrClFN
Molecular Mass
226.4739432
Exact Mass
224.9356171
Charge
0
InChI
InChI=1S/C6H5BrFN.ClH/c7-4-1-2-6(9)5(8)3-4;/h1-3H,9H2;1H
InChIKey
SAIDHIHJVZUPGX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)N.Cl
Isomeric Smiles
Nc1c(cc(cc1)Br)F.Cl
Calculated Properties
JChem
Acid pKa
18.98873
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0556662
LogD (pH = 7.4)
2.055773
Log P
2.0557745
Molar Refractivity
38.5976
Polarizability
14.124957
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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