Molecule

ID:59830

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀O₄
Molecular Mass
336.3811
Exact Mass
336.13615912
Charge
0
InChI
InChI=1S/C21H20O4/c1-21(2)10-9-14-16(25-21)12-17(23-3)19-15(11-18(22)24-20(14)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKey
BBWXUVRTELNMIS-UHFFFAOYSA-N
Canonic Smiles
COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
Isomeric Smiles
c12c(cc(=O)oc1c1c(OC(CC1)(C)C)cc2OC)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.0828247
LogD (pH = 7.4)
4.0828247
Log P
4.0828247
Molar Refractivity
104.9953
Polarizability
36.877625
Polar Surface Area
44.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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