Molecule

ID:27797

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃S
Molecular Mass
155.22076
Exact Mass
155.0517183
Charge
0
InChI
InChI=1S/C6H9N3S/c1-9-5(4-2-3-4)7-8-6(9)10/h4H,2-3H2,1H3,(H,8,10)
InChIKey
GJFFNHYCAAALIV-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1C)C1CC1
Isomeric Smiles
n1(c(nnc1S)C1CC1)C
Calculated Properties
JChem
Acid pKa
7.752457
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7956723
LogD (pH = 7.4)
0.64586926
Log P
0.7983183
Molar Refractivity
43.4487
Polarizability
15.824703
Polar Surface Area
30.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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