Molecule
ID:113170
General Information
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-2-14-9(13)7-5-3-4-6(10-7)8(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
MFCXAUVIKVGIFK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(n1)C(=O)O
Isomeric Smiles
n1c(C(=O)O)cccc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.610481
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5772555
LogD (pH = 7.4)
-2.0073235
Log P
1.3451419
Molar Refractivity
47.1872
Polarizability
18.138226
Polar Surface Area
76.49
Rotatable Bonds
4
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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