Molecule

ID:76500

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BNO₃
Molecular Mass
233.07134
Exact Mass
233.12232378
Charge
0
InChI
InChI=1S/C12H16BNO3/c15-12(14-11-6-1-2-7-11)9-4-3-5-10(8-9)13(16)17/h3-5,8,11,16-17H,1-2,6-7H2,(H,14,15)
InChIKey
KIOBFDGZJVJNBP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)NC1CCCC1
Isomeric Smiles
B(c1cc(ccc1)C(=O)NC1CCCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.608983
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7258638
LogD (pH = 7.4)
1.7002933
Log P
1.7262
Molar Refractivity
60.9918
Polarizability
24.84715
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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