Molecule

ID:90014

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BClNO₃
Molecular Mass
241.47912
Exact Mass
241.06770136
Charge
0
InChI
InChI=1S/C10H13BClNO3/c1-6(2)13-10(14)8-4-3-7(11(15)16)5-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
InChIKey
PYRWTKHEGQSOAR-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1ccc(cc1Cl)B(O)O)C
Isomeric Smiles
Clc1c(ccc(c1)B(O)O)C(=O)NC(C)C
Calculated Properties
JChem
Acid pKa
8.519994
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8105876
LogD (pH = 7.4)
1.7794102
Log P
1.811
Molar Refractivity
58.5508
Polarizability
23.818604
Polar Surface Area
69.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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