Molecule

ID:72303

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃S
Molecular Mass
241.3067
Exact Mass
241.07726435
Charge
0
InChI
InChI=1S/C11H15NO3S/c1-6-4-5-7(15-6)9-12-8(10(13)14)11(2,3)16-9/h4-5,8-9,12H,1-3H3,(H,13,14)
InChIKey
DUQOVLSZOJPRQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC(SC1(C)C)c1ccc(o1)C
Isomeric Smiles
c1(C2NC(C(S2)(C)C)C(=O)O)ccc(o1)C
Calculated Properties
JChem
Acid pKa
3.1614554
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.066077456
LogD (pH = 7.4)
-1.2560008
Log P
0.009993624
Molar Refractivity
61.8134
Polarizability
24.42133
Polar Surface Area
62.47
Rotatable Bonds
2
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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