Molecule

ID:2985

General Information
Structure
Molecular Formula
C₈H₈N₂O₃S₂
Molecular Mass
244.29072
Exact Mass
243.99763413
Charge
0
InChI
InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
InChIKey
DFPYCCVFXMWMJM-UHFFFAOYSA-N
Canonic Smiles
O=c1sn(c2c1cc(cc2)S(=O)(=O)N)C
Isomeric Smiles
S(=O)(=O)(c1ccc2n(C)sc(=O)c2c1)N
Calculated Properties
JChem
Acid pKa
10.066506
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7782361
LogD (pH = 7.4)
0.77741826
Log P
0.7782465
Molar Refractivity
69.2157
Polarizability
22.926872
Polar Surface Area
80.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.66
LOG S
-1.79
Solubility (Water)
3.96e+00 g/l
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
References
Bioactivity
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