Molecule

ID:117468

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃OS
Molecular Mass
185.24674
Exact Mass
185.06228299
Charge
0
InChI
InChI=1S/C7H11N3OS/c1-9-6(11)3-2-5-4-12-7(8)10-5/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)
InChIKey
JFXWQGDORMNYEW-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CCc1csc(n1)N
Isomeric Smiles
n1c(scc1CCC(=O)NC)N
Calculated Properties
JChem
Acid pKa
15.315617
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.20079078
LogD (pH = 7.4)
-0.1405001
Log P
-0.13967098
Molar Refractivity
47.6438
Polarizability
17.877226
Polar Surface Area
68.01
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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