Molecule

ID:87947

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BClNO₃
Molecular Mass
289.52192
Exact Mass
289.06770136
Charge
0
InChI
InChI=1S/C14H13BClNO3/c1-9-2-7-13(12(16)8-9)17-14(18)10-3-5-11(6-4-10)15(19)20/h2-8,19-20H,1H3,(H,17,18)
InChIKey
OLWULFVOADOJBR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Cl)NC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)Nc1c(cc(cc1)C)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.544132
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.68051
LogD (pH = 7.4)
3.6509607
Log P
3.6809
Molar Refractivity
75.983
Polarizability
29.791395
Polar Surface Area
69.56
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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