Molecule

ID:114089

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c13-9-4-3-8(10(14)15)11-12(9)6-7-2-1-5-16-7/h1-5H,6H2,(H,14,15)
InChIKey
XWKMHQDYZBQJCE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(=O)n(n1)Cc1ccco1
Isomeric Smiles
n1n(c(=O)ccc1C(=O)O)Cc1occc1
Calculated Properties
JChem
Acid pKa
2.3278275
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3432398
LogD (pH = 7.4)
-2.8461065
Log P
0.67109233
Molar Refractivity
54.1325
Polarizability
19.869177
Polar Surface Area
83.11
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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