Molecule
ID:16036
General Information
Molecular Formula
C₈H₄BrF₂N
Molecular Mass
232.0248664
Exact Mass
230.94951757
Charge
0
InChI
InChI=1S/C8H4BrF2N/c9-5-3-6(10)7(11)4-1-2-12-8(4)5/h1-3,12H
InChIKey
PTDVLYWVIHHMMC-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Br)c2c(c1F)cc[nH]2
Isomeric Smiles
[nH]1ccc2c(c(cc(c12)Br)F)F
Calculated Properties
JChem
Acid pKa
15.484316
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.1261642
LogD (pH = 7.4)
3.1261642
Log P
3.1261642
Molar Refractivity
45.2001
Polarizability
17.828587
Polar Surface Area
15.79
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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