Molecule

ID:60819

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃S
Molecular Mass
227.28012
Exact Mass
227.06161428
Charge
0
InChI
InChI=1S/C10H13NO3S/c1-13-7-3-4-9(14-2)8(5-7)11-10(12)6-15/h3-5,15H,6H2,1-2H3,(H,11,12)
InChIKey
MPEXTMWSTYMCQL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)CS)OC
Isomeric Smiles
c1(NC(=O)CS)cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
9.445796
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1221334
LogD (pH = 7.4)
1.118569
Log P
1.122179
Molar Refractivity
61.6766
Polarizability
23.32223
Polar Surface Area
47.56
Rotatable Bonds
4
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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