Molecule

ID:52121

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃OS
Molecular Mass
171.22016
Exact Mass
171.04663292
Charge
0
InChI
InChI=1S/C6H9N3OS/c7-9-6(11)8-4-5-2-1-3-10-5/h1-3H,4,7H2,(H2,8,9,11)
InChIKey
SUKUNUQYDORCFO-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCc1ccco1
Isomeric Smiles
C(NC(=S)NN)c1ccco1
Calculated Properties
JChem
Acid pKa
13.882297
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
0.2283671
LogD (pH = 7.4)
0.23783368
Log P
0.23795585
Molar Refractivity
47.5178
Polarizability
18.012012
Polar Surface Area
63.22
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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