Molecule

ID:11325

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄S
Molecular Mass
282.35532
Exact Mass
282.09258006
Charge
0
InChI
InChI=1S/C14H18O4S/c1-10-5-6-12(9-11(10)2)19(17,18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKey
OLJLBERQLGMFSY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCC1)S(=O)(=O)c1ccc(c(c1)C)C
Isomeric Smiles
c1(c(ccc(c1)S(=O)(=O)C1(C(=O)O)CCCC1)C)C
Calculated Properties
Provided by Enamine
CLogP
2.77
H Donor
1
Polar Surface Area
71.44
Rotatable Bonds
3
JChem
Log P
3.36
LogD (pH = 7.4)
-0.14
LogD (pH = 5.5)
0.62
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
71.44
Molar Refractivity
72
Polarizability
29.04
Acid pKa
2.69
Lipinski's Rule of Five
true
LOG S
-4.17
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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