Molecule
ID:98416
General Information
Molecular Formula
C₇H₄BrFN₂
Molecular Mass
215.0224632
Exact Mass
213.95418836
Charge
0
InChI
InChI=1S/C7H4BrFN2/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,(H,10,11)
InChIKey
YIZLRCNXHKTBBK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(Br)n[nH]2
Isomeric Smiles
[nH]1c2ccc(cc2c(n1)Br)F
Calculated Properties
JChem
Acid pKa
12.996341
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4132833
LogD (pH = 7.4)
2.413283
Log P
2.4132843
Molar Refractivity
44.7545
Polarizability
17.234352
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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