Molecule

ID:71245

General Information
Structure
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)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H2,15,16)
InChIKey
NWEMAGLLVQDEKL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N)cc1
Calculated Properties
JChem
Acid pKa
13.861875
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5514996
LogD (pH = 7.4)
2.5514998
Log P
2.5515
Molar Refractivity
64.7915
Polarizability
26.830719
Polar Surface Area
61.55
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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