Molecule

ID:70305

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃S
Molecular Mass
229.25624
Exact Mass
229.05211223
Charge
0
InChI
InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)
InChIKey
VRFNYSYURHAPFL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
N(NS(=O)(=O)c1ccc(C)cc1)C(=O)N
Calculated Properties
JChem
Acid pKa
5.541116
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.80935293
LogD (pH = 7.4)
0.9858178
Log P
0.16970307
Molar Refractivity
54.7997
Polarizability
21.652485
Polar Surface Area
101.29
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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