Molecule

ID:30370

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c1-5-7-4-6(12(15)16)2-3-8(7)11-9(5)10(13)14/h2-4,11H,1H3,(H,13,14)
InChIKey
BUWLROXHVDVDKY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)c(C)c([nH]2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1C)cc([N+](=O)[O-])cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4477453
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.061146617
LogD (pH = 7.4)
-1.287345
Log P
2.1029973
Molar Refractivity
56.6441
Polarizability
21.53299
Polar Surface Area
98.91
Rotatable Bonds
2
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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