Molecule

ID:76573

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BNO₄
Molecular Mass
194.9803
Exact Mass
195.07028821
Charge
0
InChI
InChI=1S/C8H10BNO4/c1-14-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey
NDJZQOMZZXSXEM-UHFFFAOYSA-N
Canonic Smiles
CONC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NOC)(O)O
Calculated Properties
JChem
Acid pKa
8.597274
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8082549
LogD (pH = 7.4)
0.78200686
Log P
0.8086
Molar Refractivity
45.9288
Polarizability
18.950058
Polar Surface Area
78.79
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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