Molecule

ID:74647

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BNO₃
Molecular Mass
261.1245
Exact Mass
261.15362391
Charge
0
InChI
InChI=1S/C14H20BNO3/c1-10(17)16-12-9-7-6-8-11(12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17)
InChIKey
FTLANOKZIXLBML-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccccc2NC(=O)C)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
13.313696
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2259
LogD (pH = 7.4)
3.2258995
Log P
3.2259
Molar Refractivity
70.5761
Polarizability
28.877806
Polar Surface Area
47.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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