Molecule

ID:32856

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BNO₆
Molecular Mass
238.9898
Exact Mass
239.06011745
Charge
0
InChI
InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3
InChIKey
GCDAYMSNTGTFDC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])B(O)O
Isomeric Smiles
c1(c(cc(cc1)C(=O)OCC)[N+](=O)[O-])B(O)O
Calculated Properties
JChem
Acid pKa
7.6164737
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0802093
LogD (pH = 7.4)
1.8777375
Log P
2.0835
Molar Refractivity
53.6979
Polarizability
21.805681
Polar Surface Area
109.9
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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