Molecule

ID:13997

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₅S
Molecular Mass
244.26428
Exact Mass
244.04054448
Charge
0
InChI
InChI=1S/C10H12O5S/c1-5-7(3-8(15-5)10(13)14)4-16-6(2)9(11)12/h3,6H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
ZFVUVKOGJFBIOI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)SCc1cc(oc1C)C(=O)O
Isomeric Smiles
c1(cc(oc1C)C(=O)O)CSC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0795498
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.170994
LogD (pH = 7.4)
-4.9892793
Log P
1.4970791
Molar Refractivity
59.0764
Polarizability
22.397015
Polar Surface Area
87.74
Rotatable Bonds
5
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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