Molecule

ID:10573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BNO₄
Molecular Mass
251.08662
Exact Mass
251.13288846
Charge
0
InChI
InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKey
YHAQUGOSDQZIMA-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1cccc(c1)B(O)O
Isomeric Smiles
c1(cccc(c1)B(O)O)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.731238
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.0424464
LogD (pH = 7.4)
2.023008
Log P
2.0427
Molar Refractivity
63.9499
Polarizability
26.490808
Polar Surface Area
78.79
Rotatable Bonds
5
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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