Molecule

ID:87657

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BNO₅
Molecular Mass
222.9904
Exact Mass
223.06520283
Charge
0
InChI
InChI=1S/C9H10BNO5/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15)16/h2-4,15-16H,1H3,(H,11,12)(H,13,14)
InChIKey
JXYOFLNJWCEEBS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(cc(c1)C(=O)O)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)C(=O)O)NC(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
3.8097255
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.2137108
LogD (pH = 7.4)
-2.8731544
Log P
0.4812
Molar Refractivity
52.7227
Polarizability
20.84228
Polar Surface Area
106.86
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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