Molecule

ID:24831

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-6-8(5-11(14)15)9-4-7(12(16)17)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)(H,16,17)
InChIKey
WFDFYPLSWRHIPX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)[nH]c2c1cc(cc2)C(=O)O
Isomeric Smiles
c1(c2c([nH]c1C)ccc(c2)C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6969466
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1412244
LogD (pH = 7.4)
-4.454424
Log P
1.5669004
Molar Refractivity
60.858
Polarizability
23.824947
Polar Surface Area
90.39
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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