Molecule

ID:117390

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c1-2-14(12,13)9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
InChIKey
XIBYQDHWUOXOEU-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(S(=O)(=O)CC)nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
6.3697233
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.245195
LogD (pH = 7.4)
0.58838516
Log P
1.2930597
Molar Refractivity
53.111
Polarizability
22.485563
Polar Surface Area
62.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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