Molecule

ID:115739

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₄
Molecular Mass
298.33312
Exact Mass
298.12050906
Charge
0
InChI
InChI=1S/C18H18O4/c1-18(2)10-14-4-3-5-15(16(14)22-18)21-11-12-6-8-13(9-7-12)17(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKey
UACCNTFMAFPBCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)COc1cccc2c1OC(C2)(C)C
Isomeric Smiles
c12OC(Cc1cccc2OCc1ccc(C(=O)O)cc1)(C)C
Calculated Properties
JChem
Acid pKa
4.063012
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.327913
LogD (pH = 7.4)
0.6551793
Log P
3.7769995
Molar Refractivity
83.2198
Polarizability
31.994898
Polar Surface Area
55.76
Rotatable Bonds
4
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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