Molecule

ID:18499

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃S
Molecular Mass
227.28012
Exact Mass
227.06161428
Charge
0
InChI
InChI=1S/C10H13NO3S/c1-10(2,3)9(14)11-6-4-5-15-7(6)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)
InChIKey
XICCLOZJMBDTQZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccsc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)C(C)(C)C)ccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5581667
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2952679
LogD (pH = 7.4)
-0.12622896
Log P
3.2309568
Molar Refractivity
58.7695
Polarizability
21.821495
Polar Surface Area
66.4
Rotatable Bonds
3
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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