Molecule

ID:119574

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₄
Molecular Mass
332.43392
Exact Mass
332.19875938
Charge
0
InChI
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16?,18+,19+,20-/m1/s1
InChIKey
HQLLRHCTVDVUJB-CYCSPDOASA-N
Canonic Smiles
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C
Isomeric Smiles
[C@@]12(C3[C@@](C(=O)O[C@@H]3C[C@H]([C@@]1(CCc1cocc1)O)C)(CCC2)C)C
Calculated Properties
JChem
Acid pKa
14.171482
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.757253
LogD (pH = 7.4)
3.7572527
Log P
3.757253
Molar Refractivity
89.778
Polarizability
35.788967
Polar Surface Area
59.67
Rotatable Bonds
3
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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