Molecule

ID:119124

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₄
Molecular Mass
231.20416
Exact Mass
231.05315777
Charge
0
InChI
InChI=1S/C12H9NO4/c1-6(14)9-10(12(16)17)7-4-2-3-5-8(7)13-11(9)15/h2-5H,1H3,(H,13,15)(H,16,17)
InChIKey
YZLDZYNOJQCZIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C(=O)C)c(=O)[nH]c2c1cccc2
Isomeric Smiles
c1(c(c2c([nH]c1=O)cccc2)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
1.9053638
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2548227
LogD (pH = 7.4)
-2.5196924
Log P
1.0050981
Molar Refractivity
60.9038
Polarizability
22.312408
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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