Molecule
ID:98101
General Information
Molecular Formula
C₈H₆BrFN₂
Molecular Mass
229.0490432
Exact Mass
227.96983842
Charge
0
InChI
InChI=1S/C8H6BrFN2/c1-12-4-5-2-7(10)6(9)3-8(5)11-12/h2-4H,1H3
InChIKey
XDHISPQFGNFCCC-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1)cc(c(c2)Br)F
Isomeric Smiles
n1c2cc(c(cc2cn1C)F)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6878724
LogD (pH = 7.4)
2.6878874
Log P
2.6878874
Molar Refractivity
58.8788
Polarizability
18.920021
Polar Surface Area
17.82
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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