Molecule

ID:59772

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀O₅
Molecular Mass
328.3591
Exact Mass
328.13107374
Charge
0
InChI
InChI=1S/C19H20O5/c1-9-11-6-13-14(19(3,4)5)8-23-16(13)10(2)17(11)24-18(22)12(9)7-15(20)21/h6,8H,7H2,1-5H3,(H,20,21)
InChIKey
IZOOUGOSLDMECH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
Isomeric Smiles
c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
Calculated Properties
JChem
Acid pKa
4.2254715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.525623
LogD (pH = 7.4)
0.80426806
Log P
3.8202326
Molar Refractivity
89.0023
Polarizability
35.162132
Polar Surface Area
76.74
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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