Molecule

ID:119748

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)21-14-8-11(4-5-12(13)14)20-10-15(18)19/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
InChIKey
YVUKQYABAYIDRC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)OC1(CC2=O)CCCCC1
Isomeric Smiles
c12c(C(=O)CC3(O1)CCCCC3)ccc(c2)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1118152
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.0047549116
LogD (pH = 7.4)
-1.104798
Log P
2.3549151
Molar Refractivity
74.5159
Polarizability
29.252958
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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