Molecule

ID:100150

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrF₃NO₃S
Molecular Mass
410.2062496
Exact Mass
408.95951088
Charge
0
InChI
InChI=1S/C14H11BrF3NO3S/c15-12-7-6-11(22-14(16,17)18)8-13(12)23(20,21)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2
InChIKey
VWUAOFDEHBVKLY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1S(=O)(=O)NCc1ccccc1)OC(F)(F)F
Isomeric Smiles
O(c1cc(c(cc1)Br)S(=O)(=O)NCc1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.891057
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7271338
LogD (pH = 7.4)
4.715088
Log P
4.72729
Molar Refractivity
78.4183
Polarizability
31.962471
Polar Surface Area
55.4
Rotatable Bonds
5
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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