Molecule

ID:14468

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c1-16-9-4-2-8(3-5-9)12-10(13)6-17-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
DDWQCJDPCQFDAW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)CSCC(=O)O
Isomeric Smiles
c1(ccc(cc1)OC)NC(=O)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7604954
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.90684867
LogD (pH = 7.4)
-2.446571
Log P
0.83350897
Molar Refractivity
66.0966
Polarizability
25.049837
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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