Molecule

ID:13151

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-7-6-9(8(2)17-7)11(14)13-10(12(15)16)4-5-18-3/h6,10H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKey
JDNKBRXLSMAACT-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=O)c1cc(oc1C)C
Isomeric Smiles
c1(cc(oc1C)C)C(=O)NC(CCSC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.050686
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.17578094
LogD (pH = 7.4)
-1.8441758
Log P
1.2851063
Molar Refractivity
70.5131
Polarizability
26.434275
Polar Surface Area
79.54
Rotatable Bonds
6
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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