Molecule

ID:115203

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂S
Molecular Mass
227.28342
Exact Mass
227.07284767
Charge
0
InChI
InChI=1S/C9H13N3O2S/c13-5-7-3-10-9(15)12(7)4-8(14)11-6-1-2-6/h3,6,13H,1-2,4-5H2,(H,10,15)(H,11,14)
InChIKey
SIYIROWGVGFQSQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1CC(=O)NC1CC1)S
Isomeric Smiles
n1(c(ncc1CO)S)CC(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
7.8711386
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.71393615
LogD (pH = 7.4)
-0.7533766
Log P
-0.6311583
Molar Refractivity
58.1007
Polarizability
22.406822
Polar Surface Area
67.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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