Molecule

ID:115271

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-16-10-4-2-3-8(5-10)11-6-9(13-17-11)7-12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKey
ZWHRIAJIMNCEDQ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1onc(c1)CC(=O)O
Isomeric Smiles
c1(cc(no1)CC(=O)O)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
4.0780263
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.33618215
LogD (pH = 7.4)
-1.3416976
Log P
1.7709451
Molar Refractivity
59.9125
Polarizability
23.98651
Polar Surface Area
72.56
Rotatable Bonds
4
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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