Molecule

ID:64828

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BNO₃
Molecular Mass
219.04476
Exact Mass
219.10667371
Charge
0
InChI
InChI=1S/C11H14BNO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h3-6,15-16H,1-2,7-8H2
InChIKey
VKPBESPVHGDDJS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)N1CCCC1)O
Isomeric Smiles
C(=O)(N1CCCC1)c1ccc(B(O)O)cc1
Calculated Properties
JChem
Acid pKa
8.594493
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1091526
LogD (pH = 7.4)
1.0827403
Log P
1.1095
Molar Refractivity
57.0163
Polarizability
23.009953
Polar Surface Area
60.77
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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