Molecule

ID:99974

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BFNO₅S
Molecular Mass
325.1204232
Exact Mass
325.05915214
Charge
0
InChI
InChI=1S/C13H13BFNO5S/c1-21-13-8-10(4-7-12(13)15)16-22(19,20)11-5-2-9(3-6-11)14(17)18/h2-8,16-18H,1H3
InChIKey
XNUBPWLAGSNZKR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1F)NS(=O)(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
O=S(=O)(c1ccc(cc1)B(O)O)Nc1cc(c(cc1)F)OC
Calculated Properties
JChem
Acid pKa
7.4175053
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.0831227
LogD (pH = 7.4)
1.8108714
Log P
2.088
Molar Refractivity
74.1153
Polarizability
30.682238
Polar Surface Area
95.86
Rotatable Bonds
4
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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