Molecule

ID:85804

General Information
Structure
Molecular Formula
C₁₄H₁₂O₄
Molecular Mass
244.24268
Exact Mass
244.07355886
Charge
0
InChI
InChI=1S/C14H12O4/c1-3-7-10(4-2)18-14(17)12-9-6-5-8-11(12)13(15)16/h2-3,5-10H,1H3,(H,15,16)
InChIKey
KDTMZPJUCMQOPB-UHFFFAOYSA-N
Canonic Smiles
C/C=C/C(OC(=O)c1ccccc1C(=O)O)C#C
Isomeric Smiles
O(C(=O)c1ccccc1C(=O)O)C(C#C)/C=C/C
Calculated Properties
JChem
Acid pKa
3.0793266
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.65027636
LogD (pH = 7.4)
-0.424342
Log P
3.0400407
Molar Refractivity
67.4261
Polarizability
24.961262
Polar Surface Area
63.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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