Molecule

ID:18564

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₅
Molecular Mass
238.23656
Exact Mass
238.08412355
Charge
0
InChI
InChI=1S/C12H14O5/c1-15-9-7-11-10(16-4-5-17-11)6-8(9)2-3-12(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKey
HVAJNPNNLMFLOI-UHFFFAOYSA-N
Canonic Smiles
COc1cc2OCCOc2cc1CCC(=O)O
Isomeric Smiles
c1c2c(cc(c1OC)CCC(=O)O)OCCO2
Calculated Properties
JChem
Acid pKa
3.7061484
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.38184267
LogD (pH = 7.4)
-1.8919618
Log P
1.411024
Molar Refractivity
59.3872
Polarizability
23.261555
Polar Surface Area
64.99
Rotatable Bonds
4
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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