Molecule

ID:114792

General Information
Structure
Molecular Formula
C₈H₁₃N₃O₂S
Molecular Mass
215.27272
Exact Mass
215.07284767
Charge
0
InChI
InChI=1S/C8H13N3O2S/c1-6(2)11-14(12,13)7-3-4-8(9)10-5-7/h3-6,11H,1-2H3,(H2,9,10)
InChIKey
YOOFHWLJWYTQDU-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccc(nc1)N)C
Isomeric Smiles
S(=O)(=O)(c1cnc(cc1)N)NC(C)C
Calculated Properties
JChem
Acid pKa
10.2517
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.12353348
LogD (pH = 7.4)
0.12364546
Log P
0.12419478
Molar Refractivity
55.137
Polarizability
21.416267
Polar Surface Area
85.08
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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