Molecule

ID:89904

General Information
Structure
Molecular Formula
C₈H₉BN₂O₅
Molecular Mass
223.97846
Exact Mass
224.0604518
Charge
0
InChI
InChI=1S/C8H9BN2O5/c1-5(12)10-7-4-2-3-6(9(13)14)8(7)11(15)16/h2-4,13-14H,1H3,(H,10,12)
InChIKey
XJRVFUIJKNFQBX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1[N+](=O)[O-])B(O)O
Isomeric Smiles
B(c1c(c(ccc1)NC(=O)C)[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
7.836811
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.91691566
LogD (pH = 7.4)
0.78400755
Log P
0.9189
Molar Refractivity
52.7912
Polarizability
20.414406
Polar Surface Area
115.38
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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