Molecule

ID:77972

General Information
Structure
Molecular Formula
C₁₃H₁₉BN₂O₃
Molecular Mass
262.11256
Exact Mass
262.14887288
Charge
0
InChI
InChI=1S/C13H19BN2O3/c1-9(17)16-11-7-6-10(8-15-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,15,16,17)
InChIKey
YCWPTBAHVWJMEY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1cc(ccc1NC(=O)C)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
11.918823
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6116638
LogD (pH = 7.4)
2.6125753
Log P
2.6126
Molar Refractivity
68.7327
Polarizability
27.991388
Polar Surface Area
60.45
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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