Molecule

ID:90114

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BClNO₃
Molecular Mass
295.56956
Exact Mass
295.11465155
Charge
0
InChI
InChI=1S/C14H19BClNO3/c1-9(18)17-12-7-6-10(16)8-11(12)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
InChIKey
MRVKLPGHTKQJIT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1B1OC(C(O1)(C)C)(C)C)Cl
Isomeric Smiles
O1C(C(C)(C)OB1c1c(ccc(c1)Cl)NC(=O)C)(C)C
Calculated Properties
JChem
Acid pKa
13.284834
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7439
LogD (pH = 7.4)
3.7438993
Log P
3.7439
Molar Refractivity
75.3809
Polarizability
30.756052
Polar Surface Area
47.56
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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