Molecule

ID:79512

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-5-10(14)8(6(2)12)4-9(7(3)13)11(5)15/h4,14-15H,1-3H3
InChIKey
VTXPYYTZBSOMMH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(C(=O)C)c(c(c1O)C)O
Isomeric Smiles
O=C(c1c(c(c(c(c1)C(=O)C)O)C)O)C
Calculated Properties
JChem
Acid pKa
8.649732
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2945266
LogD (pH = 7.4)
2.2711592
Log P
2.2948315
Molar Refractivity
55.8666
Polarizability
20.814632
Polar Surface Area
74.6
Rotatable Bonds
2
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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