Molecule

ID:58960

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₃S₂
Molecular Mass
322.3628
Exact Mass
322.0194322
Charge
0
InChI
InChI=1S/C12H10N4O3S2/c1-19-12-11(13-6-7-14-12)16-21(17,18)10-4-2-9(3-5-10)15-8-20/h2-7H,1H3,(H,13,16)
InChIKey
MWDUVPKYEZTTAE-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)Nc1nccnc1OC
Isomeric Smiles
c1cc(ccc1N=C=S)S(=O)(=O)Nc1c(nccn1)OC
Calculated Properties
JChem
Acid pKa
5.664404
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.884733
LogD (pH = 7.4)
1.1926847
Log P
2.0786352
Molar Refractivity
82.7295
Polarizability
31.667055
Polar Surface Area
93.54
Rotatable Bonds
4
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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