Molecule

ID:128314

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂S
Molecular Mass
225.3073
Exact Mass
225.08234973
Charge
0
InChI
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
InChIKey
YFBPRJGDJKVWAH-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Oc1cc(C)c(c(c1)C)SC
Isomeric Smiles
O=C(Oc1cc(c(SC)c(c1)C)C)NC
Calculated Properties
JChem
LogD (pH = 7.4)
3.13
LogD (pH = 5.5)
3.13
Log P
3.13
Rotatable Bonds
3
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
14.77
Polar Surface Area
38.33
Polarizability
24.46
Molar Refractivity
63.61
LOG S
-3.08
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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