Molecule

ID:75176

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BNO₃
Molecular Mass
247.09792
Exact Mass
247.13797384
Charge
0
InChI
InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-8-11(10)15-9-16/h5-9H,1-4H3,(H,15,16)
InChIKey
GXTTWKFHLLCWMJ-UHFFFAOYSA-N
Canonic Smiles
O=CNc1ccccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
N(c1c(cccc1)B1OC(C(O1)(C)C)(C)C)C=O
Calculated Properties
JChem
Acid pKa
14.01196
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1245
LogD (pH = 7.4)
3.1244998
Log P
3.1245
Molar Refractivity
66.0856
Polarizability
27.036789
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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