Molecule

ID:79511

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₄
Molecular Mass
234.24786
Exact Mass
234.08920893
Charge
0
InChI
InChI=1S/C13H14O4/c1-4-5-9-12(16)10(7(2)14)6-11(8(3)15)13(9)17/h4,6,16-17H,1,5H2,2-3H3
InChIKey
RSAMPULHTARIED-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(O)c(cc(c1O)C(=O)C)C(=O)C
Isomeric Smiles
O=C(c1c(c(c(c(c1)C(=O)C)O)CC=C)O)C
Calculated Properties
JChem
Acid pKa
8.031162
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8787158
LogD (pH = 7.4)
2.7885582
Log P
2.879981
Molar Refractivity
65.1127
Polarizability
24.304169
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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