Molecule

ID:74845

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆BNO₄
Molecular Mass
319.20364
Exact Mass
319.19548872
Charge
0
InChI
InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKey
ANQAOGOIWVMGCH-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O=C(Nc1cc(ccc1)B1OC(C)(C(O1)(C)C)C)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.930294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.685
LogD (pH = 7.4)
4.6849985
Log P
4.685
Molar Refractivity
86.0053
Polarizability
35.093105
Polar Surface Area
56.79
Rotatable Bonds
4
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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