Molecule

ID:10950

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄S
Molecular Mass
281.3275
Exact Mass
281.07217897
Charge
0
InChI
InChI=1S/C13H15NO4S/c1-8(15)14-11(13(16)17)7-19-12(14)9-3-5-10(18-2)6-4-9/h3-6,11-12H,7H2,1-2H3,(H,16,17)
InChIKey
HMYDLHFCLSTJNZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1SCC(N1C(=O)C)C(=O)O
Isomeric Smiles
C1(N(C(SC1)c1ccc(cc1)OC)C(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.412153
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8434618
LogD (pH = 7.4)
-2.1673236
Log P
1.2324886
Molar Refractivity
71.3005
Polarizability
28.004503
Polar Surface Area
66.84
Rotatable Bonds
3
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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