Molecule

ID:65751

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃OS
Molecular Mass
169.20428
Exact Mass
169.03098286
Charge
0
InChI
InChI=1S/C6H7N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
InChIKey
FGONQMFYFJRAIG-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(c(n1)N)C=O
Isomeric Smiles
n1c(nc(c(c1)C=O)N)SC
Calculated Properties
JChem
Acid pKa
18.523785
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4148762
LogD (pH = 7.4)
1.4838132
Log P
1.4847726
Molar Refractivity
47.0251
Polarizability
16.528883
Polar Surface Area
68.87
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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