Molecule

ID:40600

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS₂
Molecular Mass
224.30262
Exact Mass
224.00780489
Charge
0
InChI
InChI=1S/C9H8N2OS2/c1-14-7-5-3-2-4-6(7)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKey
FWDJIBHZKZYFRV-UHFFFAOYSA-N
Canonic Smiles
CSc1ccccc1c1nnc(o1)S
Isomeric Smiles
c1(oc(nn1)S)c1c(SC)cccc1
Calculated Properties
JChem
Acid pKa
7.1467223
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3758097
LogD (pH = 7.4)
1.9674784
Log P
2.3851302
Molar Refractivity
72.3272
Polarizability
23.686998
Polar Surface Area
38.92
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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