Molecule

ID:50004

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrFN₂
Molecular Mass
281.1236032
Exact Mass
280.00113855
Charge
0
InChI
InChI=1S/C12H10BrFN2/c1-8-6-9(13)7-15-12(8)16-11-4-2-10(14)3-5-11/h2-7H,1H3,(H,15,16)
InChIKey
SYNSPMODSIZJDZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Nc1ncc(cc1C)Br
Isomeric Smiles
c1(ncc(cc1C)Br)Nc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
17.30733
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1992097
LogD (pH = 7.4)
4.214632
Log P
4.214833
Molar Refractivity
65.5812
Polarizability
24.415218
Polar Surface Area
24.92
Rotatable Bonds
2
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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