Molecule

ID:37457

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂S
Molecular Mass
227.28342
Exact Mass
227.07284767
Charge
0
InChI
InChI=1S/C9H13N3O2S/c1-2-12-4-6(3-10-12)8-11-7(5-15-8)9(13)14/h3-4,7-8,11H,2,5H2,1H3,(H,13,14)
InChIKey
DSGAIHRKMRKKBE-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1)C1SCC(N1)C(=O)O
Isomeric Smiles
N1C(CSC1c1cnn(c1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6311748
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.695309
LogD (pH = 7.4)
-2.5678527
Log P
-1.6523802
Molar Refractivity
68.9234
Polarizability
22.52966
Polar Surface Area
67.15
Rotatable Bonds
3
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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