Molecule

ID:64293

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BNO₄
Molecular Mass
275.10802
Exact Mass
275.13288846
Charge
0
InChI
InChI=1S/C14H18BNO4/c1-9-6-5-7-11-10(9)8-12(15(18)19)16(11)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
InChIKey
ZJNLBPIVJPNKSK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2C)O
Isomeric Smiles
n1(c(cc2c1cccc2C)B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.276033
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.134977
LogD (pH = 7.4)
3.0817313
Log P
3.1357
Molar Refractivity
70.684
Polarizability
30.460754
Polar Surface Area
71.69
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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