Molecule

ID:93689

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrClFN₂
Molecular Mass
241.4885832
Exact Mass
239.94651613
Charge
0
InChI
InChI=1S/C6H6BrFN2.ClH/c7-4-2-1-3-5(8)6(4)10-9;/h1-3,10H,9H2;1H
InChIKey
UBRQPOGSUUNCBF-UHFFFAOYSA-N
Canonic Smiles
NNc1c(F)cccc1Br.Cl
Isomeric Smiles
N(c1c(cccc1F)Br)N.Cl
Calculated Properties
JChem
Acid pKa
14.664329
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2106142
LogD (pH = 7.4)
2.2745419
Log P
2.2763429
Molar Refractivity
43.6039
Polarizability
15.552832
Polar Surface Area
38.05
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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