Molecule

ID:43752

General Information
Structure
Molecular Formula
C₁₂H₈N₂O₄
Molecular Mass
244.20292
Exact Mass
244.04840675
Charge
0
InChI
InChI=1S/C12H8N2O4/c15-12(16)10-4-2-1-3-9(10)11-6-5-8(7-13-11)14(17)18/h1-7H,(H,15,16)
InChIKey
LZILLRBYDMYDGM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)c1ccccc1C(=O)O
Isomeric Smiles
c1c(c(ccc1)c1ncc(cc1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.3969886
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.29558864
LogD (pH = 7.4)
-1.0175041
Log P
2.3862162
Molar Refractivity
63.2462
Polarizability
24.587135
Polar Surface Area
96.01
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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