Molecule

ID:33400

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃S₂
Molecular Mass
243.30266
Exact Mass
243.00238515
Charge
0
InChI
InChI=1S/C9H9NO3S2/c1-2-15(11,12)6-3-4-8-7(5-6)10-9(14)13-8/h3-5H,2H2,1H3,(H,10,14)
InChIKey
NGYFZFOTGFAZBR-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc2c(c1)nc(o2)S
Isomeric Smiles
S(=O)(=O)(c1cc2nc(oc2cc1)S)CC
Calculated Properties
JChem
Acid pKa
6.776388
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4250938
LogD (pH = 7.4)
0.7938655
Log P
1.4466283
Molar Refractivity
58.8754
Polarizability
24.743273
Polar Surface Area
60.17
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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