Molecule

ID:118556

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃OS
Molecular Mass
209.26814
Exact Mass
209.06228299
Charge
0
InChI
InChI=1S/C9H11N3OS/c1-6-4-8(13)12-7(2-3-10)5-14-9(12)11-6/h4-5H,2-3,10H2,1H3
InChIKey
GMBDOCRDDOKIKF-UHFFFAOYSA-N
Canonic Smiles
NCCc1csc2n1c(=O)cc(n2)C
Isomeric Smiles
c12n(c(=O)cc(n1)C)c(cs2)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7771661
LogD (pH = 7.4)
-1.7450029
Log P
0.19752719
Molar Refractivity
59.5201
Polarizability
21.926826
Polar Surface Area
58.69
Rotatable Bonds
2
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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