Molecule

ID:59842

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₅
Molecular Mass
302.32182
Exact Mass
302.11542368
Charge
0
InChI
InChI=1S/C17H18O5/c1-9(2)8-21-14-6-5-12-10(3)13(7-15(18)19)17(20)22-16(12)11(14)4/h5-6H,1,7-8H2,2-4H3,(H,18,19)
InChIKey
OJSKMJCWTUNWME-UHFFFAOYSA-N
Canonic Smiles
CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6121807
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0493866
LogD (pH = 7.4)
-0.40575728
Log P
2.932993
Molar Refractivity
81.4032
Polarizability
31.32031
Polar Surface Area
72.83
Rotatable Bonds
5
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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