Molecule

ID:101730

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BF₃NO₂S
Molecular Mass
369.2094696
Exact Mass
369.11816491
Charge
0
InChI
InChI=1S/C17H19BF3NO2S/c1-10-13(18-23-15(2,3)16(4,5)24-18)25-14(22-10)11-6-8-12(9-7-11)17(19,20)21/h6-9H,1-5H3
InChIKey
ZUROXICAUJQTIB-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1B1OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1(B2OC(C(O2)(C)C)(C)C)sc(nc1C)c1ccc(C(F)(F)F)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.4242816
LogD (pH = 7.4)
5.4242997
Log P
5.4243
Molar Refractivity
95.7482
Polarizability
34.86048
Polar Surface Area
31.35
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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