Molecule

ID:59769

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀O₅
Molecular Mass
316.3484
Exact Mass
316.13107374
Charge
0
InChI
InChI=1S/C18H20O5/c1-10-12(4-5-16(19)20)17(21)22-15-9-14-11(8-13(10)15)6-7-18(2,3)23-14/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKey
MMDLQMJKZVOBMC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
Isomeric Smiles
c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.691641
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2642556
LogD (pH = 7.4)
-0.23768388
Log P
3.071138
Molar Refractivity
84.4859
Polarizability
32.679237
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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