Molecule

ID:68388

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrFN₂O
Molecular Mass
233.0377432
Exact Mass
231.96475304
Charge
0
InChI
InChI=1S/C7H6BrFN2O/c1-4(12)11-7-6(8)2-5(9)3-10-7/h2-3H,1H3,(H,10,11,12)
InChIKey
GGDXFTPHNXSROV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ncc(cc1Br)F
Isomeric Smiles
c1(c(cc(cn1)F)Br)NC(=O)C
Calculated Properties
JChem
Acid pKa
11.801663
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4991946
LogD (pH = 7.4)
1.4991795
Log P
1.4991958
Molar Refractivity
46.9168
Polarizability
17.12724
Polar Surface Area
41.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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