Molecule

ID:121160

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-6-8(4-9(13)14)10(12-11-6)7-2-3-15-5-7/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)
InChIKey
YYTFEYKCKRKAAV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)n[nH]c1c1cscc1
Isomeric Smiles
c1(c([nH]nc1C)c1cscc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.607957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4386741
LogD (pH = 7.4)
-1.3356878
Log P
1.2684772
Molar Refractivity
57.764
Polarizability
22.696787
Polar Surface Area
65.98
Rotatable Bonds
3
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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