Molecule

ID:96834

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BF₃NO₅S
Molecular Mass
361.1013496
Exact Mass
361.04030852
Charge
0
InChI
InChI=1S/C13H11BF3NO5S/c15-13(16,17)23-11-5-3-10(4-6-11)18-24(21,22)12-7-1-9(2-8-12)14(19)20/h1-8,18-20H
InChIKey
SZIKGKUJHXEEAH-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)B(O)O)Nc1ccc(cc1)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
7.555319
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.880134
LogD (pH = 7.4)
3.6630695
Log P
3.8837
Molar Refractivity
70.506
Polarizability
30.393885
Polar Surface Area
95.86
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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