Molecule

ID:64188

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BNO₃
Molecular Mass
233.07134
Exact Mass
233.12232378
Charge
0
InChI
InChI=1S/C12H16BNO3/c15-12(14-11-3-1-2-4-11)9-5-7-10(8-6-9)13(16)17/h5-8,11,16-17H,1-4H2,(H,14,15)
InChIKey
VMJFATWKBZYOFO-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NC1CCCC1)O
Isomeric Smiles
C(=O)(NC1CCCC1)c1ccc(B(O)O)cc1
Calculated Properties
JChem
Acid pKa
8.597738
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7258551
LogD (pH = 7.4)
1.6996335
Log P
1.7262
Molar Refractivity
60.9918
Polarizability
24.847956
Polar Surface Area
69.56
Rotatable Bonds
3
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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