Molecule
ID:64848
General Information
Molecular Formula
C₇H₄BrFN₂
Molecular Mass
215.0224632
Exact Mass
213.95418836
Charge
0
InChI
InChI=1S/C7H4BrFN2/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,(H,10,11)
InChIKey
IHCPAAHPKILIIC-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(F)c2c(c1)[nH]nc2
Isomeric Smiles
c1c(cc2[nH]ncc2c1F)Br
Calculated Properties
JChem
Acid pKa
12.993046
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2077465
LogD (pH = 7.4)
2.207761
Log P
2.2077622
Molar Refractivity
43.9123
Polarizability
17.176582
Polar Surface Area
28.68
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
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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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