Molecule

ID:114651

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₂S
Molecular Mass
229.2993
Exact Mass
229.08849774
Charge
0
InChI
InChI=1S/C9H15N3O2S/c1-7-9(8(2)11-10-7)15(13,14)12-5-3-4-6-12/h3-6H2,1-2H3,(H,10,11)
InChIKey
JZSPPJHGZBWPDI-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1S(=O)(=O)N1CCCC1)C
Isomeric Smiles
S(=O)(=O)(c1c([nH]nc1C)C)N1CCCC1
Calculated Properties
JChem
Acid pKa
10.985612
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.067358986
LogD (pH = 7.4)
0.067429334
Log P
0.06754167
Molar Refractivity
58.9789
Polarizability
22.647762
Polar Surface Area
66.06
Rotatable Bonds
1
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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