Molecule

ID:87619

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)9-5-7-10(8-6-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17)
InChIKey
BVWCMMVUJQHJJE-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(OB1c1ccc(cc1)NC(=O)N)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
12.898364
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9547
LogD (pH = 7.4)
2.9546986
Log P
2.9547
Molar Refractivity
69.2528
Polarizability
28.175055
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
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Molecule Details
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References
Bioactivity
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