Molecule

ID:76502

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BNO₄
Molecular Mass
209.00688
Exact Mass
209.08593827
Charge
0
InChI
InChI=1S/C9H12BNO4/c1-11(15-2)9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey
IYZAWDLXZOCCSB-UHFFFAOYSA-N
Canonic Smiles
CON(C(=O)c1cccc(c1)B(O)O)C
Isomeric Smiles
B(c1cc(ccc1)C(=O)N(C)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.596188
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.054754
LogD (pH = 7.4)
1.0284419
Log P
1.0551
Molar Refractivity
50.8255
Polarizability
20.778742
Polar Surface Area
70.0
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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