Molecule

ID:58071

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄S
Molecular Mass
243.27952
Exact Mass
243.0565289
Charge
0
InChI
InChI=1S/C10H13NO4S/c1-10(2,3)15-9(14)11-6-4-5-16-7(6)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)
InChIKey
QAXIGPOUDYLWDU-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccsc1C(=O)O)OC(C)(C)C
Isomeric Smiles
s1c(c(cc1)NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.248582
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.22313718
LogD (pH = 7.4)
-0.9818262
Log P
2.4546711
Molar Refractivity
60.4963
Polarizability
22.57282
Polar Surface Area
75.63
Rotatable Bonds
4
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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