Molecule

ID:59219

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃S
Molecular Mass
229.25624
Exact Mass
229.05211223
Charge
0
InChI
InChI=1S/C8H11N3O3S/c1-2-14-8(13)10-6(12)5-11-3-4-15-7(11)9/h3-4,9H,2,5H2,1H3,(H,10,12,13)
InChIKey
YVLFYAVIECHDGV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(=O)Cn1ccsc1=N
Isomeric Smiles
c1(=N)n(ccs1)CC(=O)NC(=O)OCC
Calculated Properties
JChem
Acid pKa
8.42563
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6387713
LogD (pH = 7.4)
0.29724962
Log P
0.25268832
Molar Refractivity
66.5431
Polarizability
21.533453
Polar Surface Area
82.49
Rotatable Bonds
4
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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