Molecule
ID:119695
General Information
Molecular Formula
C₁₉H₂₂O₆
Molecular Mass
346.37438
Exact Mass
346.14163842
Charge
0
InChI
InChI=1S/C19H22O6/c1-10-11(5-6-15(20)21)18(22)24-17-12-7-8-19(2,3)25-13(12)9-14(23-4)16(10)17/h9H,5-8H2,1-4H3,(H,20,21)
InChIKey
QJTJZLXNETXUGL-UHFFFAOYSA-N
Canonic Smiles
COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)O)c(=O)o2
Isomeric Smiles
c12c(c(c(c(=O)o1)CCC(=O)O)C)c(cc1c2CCC(O1)(C)C)OC
Calculated Properties
JChem
Acid pKa
3.6005805
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0186689
LogD (pH = 7.4)
-0.42937022
Log P
2.9134667
Molar Refractivity
90.9491
Polarizability
35.222878
Polar Surface Area
82.06
Rotatable Bonds
4
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
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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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