Molecule

ID:50954

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrF₆NO
Molecular Mass
336.0285792
Exact Mass
334.93804507
Charge
0
InChI
InChI=1S/C9H4BrF6NO/c10-6-2-1-4(3-5(6)8(11,12)13)17-7(18)9(14,15)16/h1-3H,(H,17,18)
InChIKey
XGKXKFQRLMROJG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1C(F)(F)F)NC(=O)C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)c(ccc(NC(=O)C(F)(F)F)c1)Br
Calculated Properties
JChem
Acid pKa
10.641773
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.989883
LogD (pH = 7.4)
3.9896495
Log P
3.989886
Molar Refractivity
55.5277
Polarizability
19.629663
Polar Surface Area
29.1
Rotatable Bonds
3
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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