Molecule

ID:92062

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈BNO₄
Molecular Mass
299.12942
Exact Mass
299.13288846
Charge
0
InChI
InChI=1S/C16H18BNO4/c19-16(22-12-14-4-2-1-3-5-14)18-11-10-13-6-8-15(9-7-13)17(20)21/h1-9,20-21H,10-12H2,(H,18,19)
InChIKey
ZXIWCYGAUHQBIV-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CCNC(=O)OCc1ccccc1)O
Isomeric Smiles
B(c1ccc(cc1)CCNC(=O)OCc1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.7523575
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.2369585
LogD (pH = 7.4)
3.218423
Log P
3.2372
Molar Refractivity
79.5119
Polarizability
32.387375
Polar Surface Area
78.79
Rotatable Bonds
7
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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