Molecule

ID:72052

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₃S
Molecular Mass
253.12564
Exact Mass
253.09439478
Charge
0
InChI
InChI=1S/C11H16BNO3S/c1-7(14)9-13-6-8(17-9)12-15-10(2,3)11(4,5)16-12/h6H,1-5H3
InChIKey
YCNIPIQMCOSTLE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ncc(s1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2sc(nc2)C(=O)C)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
13.523415
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9949996
LogD (pH = 7.4)
1.9949996
Log P
1.995
Molar Refractivity
59.9614
Polarizability
25.586578
Polar Surface Area
48.42
Rotatable Bonds
2
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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