Molecule

ID:13973

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-2-17-10-5-7(3-4-9(10)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)
InChIKey
PRFUSBXPZKOGMR-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1O)C1SCC(N1)C(=O)O
Isomeric Smiles
C1(c2cc(c(cc2)O)OCC)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4194448
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.72861415
LogD (pH = 7.4)
-1.4311442
Log P
-0.704498
Molar Refractivity
68.4641
Polarizability
27.074905
Polar Surface Area
78.79
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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