Molecule

ID:88820

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BClNO₄
Molecular Mass
269.48922
Exact Mass
269.06261598
Charge
0
InChI
InChI=1S/C11H13BClNO4/c13-10-7-8(12(16)17)1-2-9(10)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
InChIKey
HPRBSCDTOODIQX-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1C(=O)N1CCOCC1)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)C(=O)N1CCOCC1)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.516028
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9588839
LogD (pH = 7.4)
0.9274307
Log P
0.9593
Molar Refractivity
63.3546
Polarizability
25.671923
Polar Surface Area
70.0
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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