Molecule

ID:117473

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂S₂
Molecular Mass
255.31666
Exact Mass
255.01361854
Charge
0
InChI
InChI=1S/C9H9N3O2S2/c10-8-11-9(12-15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
InChIKey
QSNVZCOWPJTFMF-UHFFFAOYSA-N
Canonic Smiles
Nc1snc(n1)S(=O)(=O)Cc1ccccc1
Isomeric Smiles
c1(nc(sn1)N)S(=O)(=O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.684877
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5841255
LogD (pH = 7.4)
1.5841253
Log P
1.5841255
Molar Refractivity
63.7326
Polarizability
24.07927
Polar Surface Area
85.94
Rotatable Bonds
3
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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