Molecule

ID:35008

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈O₅
Molecular Mass
290.31112
Exact Mass
290.11542368
Charge
0
InChI
InChI=1S/C16H18O5/c17-13-9-16(6-2-1-3-7-16)21-14-5-4-11(8-12(13)14)20-10-15(18)19/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
InChIKey
DHVARIMZVITILK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)C(=O)CC1(O2)CCCCC1
Isomeric Smiles
c12C(=O)CC3(Oc1ccc(c2)OCC(=O)O)CCCCC3
Calculated Properties
JChem
Acid pKa
2.8862348
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.21013664
LogD (pH = 7.4)
-1.131722
Log P
2.3549151
Molar Refractivity
74.5159
Polarizability
29.25268
Polar Surface Area
72.83
Rotatable Bonds
3
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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