Molecule

ID:30732

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-7-10(12(14)15)11(13-17-7)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,14,15)
InChIKey
KOQSJBSGCNLIJY-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1noc(c1C(=O)O)C
Isomeric Smiles
c1(c(c(on1)C)C(=O)O)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.9192953
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.483218
LogD (pH = 7.4)
-1.1331861
Log P
2.07034
Molar Refractivity
61.1333
Polarizability
23.898338
Polar Surface Area
72.56
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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