Molecule
ID:122104
General Information
Molecular Formula
C₁₉H₂₀O₅
Molecular Mass
328.3591
Exact Mass
328.13107374
Charge
0
InChI
InChI=1S/C19H20O5/c1-9-6-13-16(10(2)11(7-14(20)21)18(22)24-13)17-15(9)12(8-23-17)19(3,4)5/h6,8H,7H2,1-5H3,(H,20,21)
InChIKey
DYVXSJJMPFUJLE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C(C)(C)C
Isomeric Smiles
c1(c2c3c(c(co3)C(C)(C)C)c(cc2oc(=O)c1CC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
4.2297854
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5296948
LogD (pH = 7.4)
0.8072621
Log P
3.8202326
Molar Refractivity
89.0023
Polarizability
35.16271
Polar Surface Area
76.74
Rotatable Bonds
3
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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