Molecule

ID:13974

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)
InChIKey
GKKMNMNGFBXVQW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C1NC(CS1)C(=O)O)OC
Isomeric Smiles
c1(C2NC(CS2)C(=O)O)c(ccc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
2.5761144
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.77233326
LogD (pH = 7.4)
-1.7538888
Log P
-0.69018
Molar Refractivity
68.1978
Polarizability
27.142126
Polar Surface Area
67.79
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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