Molecule

ID:13075

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S₂
Molecular Mass
229.31914
Exact Mass
229.0231206
Charge
0
InChI
InChI=1S/C9H11NO2S2/c1-5-2-3-13-7(5)8-10-6(4-14-8)9(11)12/h2-3,6,8,10H,4H2,1H3,(H,11,12)
InChIKey
DLPBHIQCNCYXEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1sccc1C
Isomeric Smiles
C1(NC(SC1)c1sccc1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.302756
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.19388574
LogD (pH = 7.4)
-0.49616385
Log P
0.2056333
Molar Refractivity
57.2025
Polarizability
22.5302
Polar Surface Area
49.33
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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