Molecule

ID:4410

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₅S
Molecular Mass
380.49832
Exact Mass
380.165745
Charge
0
InChI
InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
InChIKey
IWCWQNVIUXZOMJ-MISYRCLQSA-N
Canonic Smiles
OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)O)C
Isomeric Smiles
S(=O)(=O)(O)c1cc2[C@@]3([C@H]([C@](CCC3)(C)C(=O)O)CCc2cc1C(C)C)C
Calculated Properties
JChem
Acid pKa
-1.477968
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.93896943
LogD (pH = 7.4)
-0.6649146
Log P
4.9296713
Molar Refractivity
100.0665
Polarizability
39.61012
Polar Surface Area
91.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.5
LOG S
-4.95
Solubility (Water)
4.26e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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