Molecule

ID:36100

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c1-16-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
InChIKey
NZXXOJMGRWQUOZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c([nH]c2c1cc(OC)cc2)C(=O)O
Isomeric Smiles
c1c(ccc2[nH]c(c(c12)C=O)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
4.4937453
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.15864965
LogD (pH = 7.4)
-1.6090165
Log P
1.204423
Molar Refractivity
57.3254
Polarizability
22.299437
Polar Surface Area
79.39
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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