Molecule
ID:68255
General Information
Molecular Formula
C₅H₄BrFN₂
Molecular Mass
191.0010632
Exact Mass
189.95418836
Charge
0
InChI
InChI=1S/C5H4BrFN2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)
InChIKey
QLXASFJHUCKEHU-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)F)N
Isomeric Smiles
c1(c(cc(cn1)Br)F)N
Calculated Properties
JChem
Acid pKa
18.470306
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4319527
LogD (pH = 7.4)
1.4325519
Log P
1.4325595
Molar Refractivity
36.7542
Polarizability
13.365648
Polar Surface Area
38.91
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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