Molecule
ID:79539
General Information
Molecular Formula
C₁₈H₁₈O₇
Molecular Mass
346.33132
Exact Mass
346.10525292
Charge
0
InChI
InChI=1S/C18H18O7/c1-2-22-18(21)14-6-13(19)15-16(20)9(4-11-7-23-11)3-10(17(15)25-14)5-12-8-24-12/h3,6,11-12,20H,2,4-5,7-8H2,1H3
InChIKey
XWPORILQNZQHJZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(=O)c2c(o1)c(CC1CO1)cc(c2O)CC1CO1
Isomeric Smiles
o1c2c(cc(c(c2c(=O)cc1C(=O)OCC)O)CC1OC1)CC1OC1
Calculated Properties
JChem
Acid pKa
9.002006
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.4848018
LogD (pH = 7.4)
2.4743047
Log P
2.4849372
Molar Refractivity
88.1386
Polarizability
33.442944
Polar Surface Area
97.89
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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