Molecule

ID:42847

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₄
Molecular Mass
244.20292
Exact Mass
244.04840675
Charge
0
InChI
InChI=1S/C12H8N2O4/c15-12(16)9-5-3-8(4-6-9)11-10(14(17)18)2-1-7-13-11/h1-7H,(H,15,16)
InChIKey
QQEXNJITHGFQCE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccnc1c1ccc(cc1)C(=O)O
Isomeric Smiles
c1cnc(c(c1)[N+](=O)[O-])c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.852167
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.73375505
LogD (pH = 7.4)
-0.8517432
Log P
2.3862162
Molar Refractivity
63.2462
Polarizability
24.588829
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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