Molecule

ID:56013

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₇
Molecular Mass
298.28852
Exact Mass
298.10525292
Charge
0
InChI
InChI=1S/C14H18O7/c1-19-10-4-8(5-11(20-2)14(10)21-3)9(6-12(15)16)7-13(17)18/h4-5,9H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKey
XLJDNPGZFKBWJE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(CC(=O)O)CC(=O)O
Isomeric Smiles
c1(c(cc(C(CC(=O)O)CC(=O)O)cc1OC)OC)OC
Calculated Properties
JChem
Acid pKa
3.463591
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-2.4048202
LogD (pH = 7.4)
-5.5084186
Log P
0.993895
Molar Refractivity
72.1712
Polarizability
28.266407
Polar Surface Area
102.29
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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