Molecule

ID:88588

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BN₂O₃
Molecular Mass
262.11256
Exact Mass
262.14887288
Charge
0
InChI
InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)10-7-5-9(6-8-10)11(17)16-15/h5-8H,15H2,1-4H3,(H,16,17)
InChIKey
GFZSUVMUIACQHK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(cc2)C(=O)NN)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
13.754573
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.537902
LogD (pH = 7.4)
2.5386899
Log P
2.5387
Molar Refractivity
69.2756
Polarizability
28.258615
Polar Surface Area
73.58
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
No Data Available
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Molecule Details
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References
Bioactivity
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