Molecule

ID:121023

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-4(2)7-6(8(10)11)9-5(3)12-7/h4H,1-3H3,(H,10,11)
InChIKey
AJPHVIIYUJWTMG-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(c(n1)C(=O)O)C(C)C
Isomeric Smiles
c1(c(sc(n1)C)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1223643
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2871328
LogD (pH = 7.4)
-1.2986251
Log P
1.9602616
Molar Refractivity
46.6432
Polarizability
17.731712
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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