Molecule

ID:113400

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃OS
Molecular Mass
171.22016
Exact Mass
171.04663292
Charge
0
InChI
InChI=1S/C6H9N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h4H,1-3H2,(H2,7,9)
InChIKey
OPDRNIZRTJOIEJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C1CCCO1
Isomeric Smiles
s1c(nnc1N)C1OCCC1
Calculated Properties
JChem
Acid pKa
14.084129
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.17031127
LogD (pH = 7.4)
0.17031279
Log P
0.1703129
Molar Refractivity
43.7433
Polarizability
15.812176
Polar Surface Area
61.03
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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