Molecule

ID:114123

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄
Molecular Mass
246.2188
Exact Mass
246.06405681
Charge
0
InChI
InChI=1S/C12H10N2O4/c1-7-3-2-4-8(5-7)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
InChIKey
QZESRSHRXCXGDY-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)n1nc(C(=O)O)c(cc1=O)O
Isomeric Smiles
n1n(c(=O)cc(c1C(=O)O)O)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
2.5971143
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0151008
LogD (pH = 7.4)
-2.268676
Log P
1.8109281
Molar Refractivity
63.9152
Polarizability
23.462513
Polar Surface Area
90.2
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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