Molecule

ID:40102

General Information
Structure
Molecular Formula
C₁₃H₁₂O₄
Molecular Mass
232.23198
Exact Mass
232.07355886
Charge
0
InChI
InChI=1S/C13H12O4/c1-3-8-17-12-9-10(5-7-13(14)15)4-6-11(12)16-2/h1,4-7,9H,8H2,2H3,(H,14,15)/b7-5+
InChIKey
NRKUSLPZZSYOAU-FNORWQNLSA-N
Canonic Smiles
C#CCOc1cc(/C=C/C(=O)O)ccc1OC
Isomeric Smiles
C(#C)COc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.7133663
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.26293355
LogD (pH = 7.4)
-1.2512121
Log P
2.0488267
Molar Refractivity
63.5665
Polarizability
23.83117
Polar Surface Area
55.76
Rotatable Bonds
5
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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