Molecule

ID:75667

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BClNO₃
Molecular Mass
267.5164
Exact Mass
267.08335143
Charge
0
InChI
InChI=1S/C12H15BClNO3/c14-11-7-9(6-10(8-11)13(17)18)12(16)15-4-2-1-3-5-15/h6-8,17-18H,1-5H2
InChIKey
YDTRQMGRXMDOJG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc(c1)B(O)O)C(=O)N1CCCCC1
Isomeric Smiles
Clc1cc(cc(c1)C(=O)N1CCCCC1)B(O)O
Calculated Properties
JChem
Acid pKa
8.504947
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0233731
LogD (pH = 7.4)
1.991138
Log P
2.0238
Molar Refractivity
66.4221
Polarizability
26.749622
Polar Surface Area
60.77
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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