Molecule

ID:129127

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆O₄S
Molecular Mass
350.47234
Exact Mass
350.15518031
Charge
0
InChI
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
InChIKey
ZYHMJXZULPZUED-UHFFFAOYSA-N
Canonic Smiles
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C
Isomeric Smiles
O=S(OCC#C)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
4.71
LogD (pH = 5.5)
4.71
Log P
4.71
Rotatable Bonds
7
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-4.78
Polar Surface Area
44.76
Polarizability
39.25
Molar Refractivity
94.17
LOG S
-5.60
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
References
Bioactivity
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