Molecule

ID:96070

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrF₆NO
Molecular Mass
426.1511192
Exact Mass
424.98499527
Charge
0
InChI
InChI=1S/C16H10BrF6NO/c17-13(9-4-2-1-3-5-9)14(25)24-12-7-10(15(18,19)20)6-11(8-12)16(21,22)23/h1-8,13H,(H,24,25)
InChIKey
FQHGMTRVOHPTHF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Br)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
12.913236
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.6259217
LogD (pH = 7.4)
5.6259203
Log P
5.6259217
Molar Refractivity
84.963
Polarizability
30.290264
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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