Molecule

ID:16730

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₄
Molecular Mass
210.22646
Exact Mass
210.08920893
Charge
0
InChI
InChI=1S/C11H14O4/c1-2-14-11-7-9(8-13)3-4-10(11)15-6-5-12/h3-4,7-8,12H,2,5-6H2,1H3
InChIKey
MDSJUPYTWLSFBZ-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(cc1OCC)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCCO)OCC
Calculated Properties
JChem
Acid pKa
15.101992
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0371115
LogD (pH = 7.4)
1.0371115
Log P
1.0371115
Molar Refractivity
56.6093
Polarizability
21.585314
Polar Surface Area
55.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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