Molecule

ID:53451

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c1-12-7-3-2-5(10(15)16)4-6(7)11-8(13)9(12)14/h2-4H,1H3,(H,11,13)(H,15,16)
InChIKey
XVOKARRKLIHOER-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C
Isomeric Smiles
n1(c(=O)c(=O)[nH]c2c1ccc(C(=O)O)c2)C
Calculated Properties
JChem
Acid pKa
3.9933107
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3626539
LogD (pH = 7.4)
-3.0099769
Log P
0.15325539
Molar Refractivity
55.3073
Polarizability
19.982407
Polar Surface Area
86.71
Rotatable Bonds
1
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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