Molecule

ID:16046

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₄
Molecular Mass
231.20416
Exact Mass
231.05315777
Charge
0
InChI
InChI=1S/C12H9NO4/c1-6(14)7-2-3-8-10(4-7)13-5-9(11(8)15)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17)
InChIKey
LPSWUKNDSMXKRO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc2c(c1)[nH]cc(c2=O)C(=O)O
Isomeric Smiles
c1(c(=O)c2c([nH]c1)cc(C(=O)C)cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
5.4784746
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7931043
LogD (pH = 7.4)
-0.37111533
Log P
1.0948206
Molar Refractivity
61.4958
Polarizability
22.223572
Polar Surface Area
83.47
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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