Molecule

ID:87741

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BN₂O₃
Molecular Mass
318.21888
Exact Mass
318.21147313
Charge
0
InChI
InChI=1S/C17H27BN2O3/c1-7-20(8-2)15(21)19-14-11-9-13(10-12-14)18-22-16(3,4)17(5,6)23-18/h9-12H,7-8H2,1-6H3,(H,19,21)
InChIKey
OEIVWKLPBDQFDR-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CC
Isomeric Smiles
B1(c2ccc(cc2)NC(=O)N(CC)CC)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
12.607039
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1327
LogD (pH = 7.4)
4.1326976
Log P
4.1327
Molar Refractivity
88.5434
Polarizability
35.536686
Polar Surface Area
50.8
Rotatable Bonds
4
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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