Molecule

ID:42478

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₄
Molecular Mass
272.29584
Exact Mass
272.10485899
Charge
0
InChI
InChI=1S/C16H16O4/c1-19-13-7-9-14(10-8-13)20-15-5-3-2-4-12(15)6-11-16(17)18/h2-5,7-10H,6,11H2,1H3,(H,17,18)
InChIKey
AXWBEDNZYYTKTB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1ccccc1CCC(=O)O
Isomeric Smiles
c1(Oc2ccc(cc2)OC)c(CCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.904426
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7967494
LogD (pH = 7.4)
0.18687978
Log P
3.3981786
Molar Refractivity
74.6706
Polarizability
29.205418
Polar Surface Area
55.76
Rotatable Bonds
6
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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