Molecule
ID:119170
General Information
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)13-11(9)15/h3-6H,2H2,1H3,(H2,13,14,15)
InChIKey
LGLPFJDOUVCBNP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(=O)[nH]c2c(c1O)cccc2
Isomeric Smiles
c1(c(c2c([nH]c1=O)cccc2)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.6612086
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.93945414
LogD (pH = 7.4)
-0.5458847
Log P
1.1668739
Molar Refractivity
62.7635
Polarizability
23.094439
Polar Surface Area
75.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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