Molecule

ID:115168

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c1-16-10(15)7-8(13)11-6-4-2-3-5-12(6)9(7)14/h2-5,13H,1H3
InChIKey
XXZMPJQRBSTHCX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(O)nc2n(c1=O)cccc2
Isomeric Smiles
c1(c(=O)n2c(nc1O)cccc2)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.2305174
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5664612
LogD (pH = 7.4)
-0.5555184
Log P
0.6405183
Molar Refractivity
65.051
Polarizability
20.399597
Polar Surface Area
79.2
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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