Molecule

ID:58384

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃S
Molecular Mass
267.34398
Exact Mass
267.09291441
Charge
0
InChI
InChI=1S/C13H17NO3S/c1-3-17-13(16)11-9-6-4-5-7-10(9)18-12(11)14-8(2)15/h3-7H2,1-2H3,(H,14,15)
InChIKey
MYGDFSFTVVUJHF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C)sc2c1CCCC2
Isomeric Smiles
C1CCc2c(C1)c(c(s2)NC(=O)C)C(=O)OCC
Calculated Properties
Provided by Enamine
CLogP
3.43
H Donor
1
Polar Surface Area
55.40
Rotatable Bonds
4
JChem
Log P
3.75
LogD (pH = 7.4)
3.75
LogD (pH = 5.5)
3.75
Rotatable Bonds
4
H Donor
1
H Acceptors
2
Polar Surface Area
55.40
Molar Refractivity
71
Polarizability
28.77
Acid pKa
10.75
Lipinski's Rule of Five
true
LOG S
-3.82
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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