Molecule

ID:113664

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂S₂
Molecular Mass
257.33254
Exact Mass
257.02926861
Charge
0
InChI
InChI=1S/C9H11N3O2S2/c1-12(2)16(13,14)6-3-4-7-8(5-6)15-9(10)11-7/h3-5H,1-2H3,(H2,10,11)
InChIKey
IDPCPTMABJCKGG-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)S(=O)(=O)N(C)C
Isomeric Smiles
S(=O)(=O)(c1cc2sc(nc2cc1)N)N(C)C
Calculated Properties
JChem
Acid pKa
16.173038
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0123506
LogD (pH = 7.4)
1.0220535
Log P
1.0221788
Molar Refractivity
63.2537
Polarizability
25.74595
Polar Surface Area
76.29
Rotatable Bonds
1
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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