Molecule

ID:74041

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S
Molecular Mass
235.30212
Exact Mass
235.06669966
Charge
0
InChI
InChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
MYRBXKXOHIDTFU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)Cc1cccs1)C
Isomeric Smiles
s1c(ccc1)Cn1c(cc(c1C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3906305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.87433517
LogD (pH = 7.4)
-0.43439883
Log P
2.970866
Molar Refractivity
64.7716
Polarizability
23.923367
Polar Surface Area
42.23
Rotatable Bonds
3
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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