Molecule

ID:76498

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BNO₄
Molecular Mass
247.05486
Exact Mass
247.10158833
Charge
0
InChI
InChI=1S/C12H14BNO4/c15-11-5-7-14(8-6-11)12(16)9-1-3-10(4-2-9)13(17)18/h1-4,17-18H,5-8H2
InChIKey
AIAPQNNEMPKYKZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)N1CCC(=O)CC1)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)N1CCC(=O)CC1)(O)O
Calculated Properties
JChem
Acid pKa
8.59436
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9448525
LogD (pH = 7.4)
0.91843235
Log P
0.9452
Molar Refractivity
61.9507
Polarizability
24.950104
Polar Surface Area
77.84
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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