Molecule

ID:90112

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BClNO₃
Molecular Mass
265.50052
Exact Mass
265.06770136
Charge
0
InChI
InChI=1S/C12H12BNO3.ClH/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16;/h1-8,15-16H,14H2;1H
InChIKey
LVNXWQSPCZYCTM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1Oc1ccc(cc1)B(O)O.Cl
Isomeric Smiles
B(c1ccc(cc1)Oc1ccccc1N)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.829434
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.2843025
LogD (pH = 7.4)
2.269808
Log P
2.2856
Molar Refractivity
61.5447
Polarizability
25.000044
Polar Surface Area
75.71
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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