Molecule

ID:90173

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BClNO₄S
Molecular Mass
325.57562
Exact Mass
325.03468698
Charge
0
InChI
InChI=1S/C13H13BClNO4S/c1-9-12(15)3-2-4-13(9)16-21(19,20)11-7-5-10(6-8-11)14(17)18/h2-8,16-18H,1H3
InChIKey
SMPORGPEQYCOAP-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)Nc1cccc(c1C)Cl)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)B(O)O)Nc1c(c(ccc1)Cl)C
Calculated Properties
JChem
Acid pKa
7.414175
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1814857
LogD (pH = 7.4)
2.9078
Log P
3.1864
Molar Refractivity
77.2817
Polarizability
32.069706
Polar Surface Area
86.63
Rotatable Bonds
3
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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