Molecule

ID:51517

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c1-16-9(14)5-3-2-4-6-7(5)8(13)12-10(15)11-6/h2-4H,1H3,(H2,11,12,13,15)
InChIKey
DSKSIXZLJXEOBD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc2c1c(=O)[nH]c(=O)[nH]2
Isomeric Smiles
c1(=O)[nH]c(=O)[nH]c2c1c(C(=O)OC)ccc2
Calculated Properties
JChem
Acid pKa
9.244662
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4003472
LogD (pH = 7.4)
1.3943305
Log P
1.4004246
Molar Refractivity
55.8014
Polarizability
20.029953
Polar Surface Area
84.5
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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