Molecule

ID:124305

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-6-9-5-8(13-7(2)14)3-4-10(9)17-11(6)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKey
LFXBOVUSBCSSQA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc2c(c1)c(C)c(o2)C(=O)O
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)NC(=O)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9395719
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0562363
LogD (pH = 7.4)
-2.020255
Log P
1.461085
Molar Refractivity
61.937
Polarizability
23.704641
Polar Surface Area
79.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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