Molecule
ID:113599
General Information
Molecular Formula
C₆H₇N₃OS₂
Molecular Mass
201.26928
Exact Mass
201.00305386
Charge
0
InChI
InChI=1S/C6H7N3OS2/c10-4-2-1-3-9-5(7-4)12-6(11)8-9/h1-3H2,(H,8,11)
InChIKey
AZYCMJOJOVIFPK-UHFFFAOYSA-N
Canonic Smiles
Sc1nn2c(=NC(=O)CCC2)s1
Isomeric Smiles
c12=NC(=O)CCCn2nc(s1)S
Calculated Properties
JChem
Acid pKa
5.9852853
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1246789
LogD (pH = 7.4)
0.26418427
Log P
1.2374882
Molar Refractivity
50.1424
Polarizability
19.246973
Polar Surface Area
45.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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