Molecule

ID:82304

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃S
Molecular Mass
239.29082
Exact Mass
239.06161428
Charge
0
InChI
InChI=1S/C11H13NO3S/c1-3-15-11(14)10(13)12-8-5-4-6-9(7-8)16-2/h4-7H,3H2,1-2H3,(H,12,13)
InChIKey
YABPILRWVFFHRQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1cccc(c1)SC
Isomeric Smiles
N(c1cc(ccc1)SC)C(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.635953
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5347998
LogD (pH = 7.4)
2.5345633
Log P
2.534803
Molar Refractivity
64.9925
Polarizability
24.558382
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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