Molecule

ID:41019

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₅S
Molecular Mass
285.3162
Exact Mass
285.06709359
Charge
0
InChI
InChI=1S/C12H15NO5S/c1-17-9-4-3-8(5-10(9)18-2)13-11(14)6-19-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
ABSOBMMWOOEQOJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)NC(=O)CSCC(=O)O
Isomeric Smiles
c1c(c(ccc1NC(=O)CSCC(=O)O)OC)OC
Calculated Properties
JChem
Acid pKa
3.4237013
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.389055
LogD (pH = 7.4)
-2.7209644
Log P
0.6758377
Molar Refractivity
72.5598
Polarizability
27.601568
Polar Surface Area
84.86
Rotatable Bonds
7
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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