Molecule

ID:67900

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂S
Molecular Mass
225.26754
Exact Mass
225.05719761
Charge
0
InChI
InChI=1S/C9H11N3O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,1-3H3,(H,11,12,13)
InChIKey
NCIFXFYMOYDWHW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1csc(n1)NC(=O)OC(C)(C)C
Isomeric Smiles
s1c(nc(c1)C#N)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.082058
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.469196
LogD (pH = 7.4)
2.4691877
Log P
2.4691963
Molar Refractivity
56.3815
Polarizability
21.164946
Polar Surface Area
75.01
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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