Molecule

ID:60335

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₄S
Molecular Mass
172.25128
Exact Mass
172.0782674
Charge
0
InChI
InChI=1S/C6H12N4S/c1-3-4-7-10-5(2)8-9-6(10)11/h7H,3-4H2,1-2H3,(H,9,11)
InChIKey
DBBFZDQQJDWSKD-UHFFFAOYSA-N
Canonic Smiles
CCCNn1c(C)nnc1S
Isomeric Smiles
n1(c(nnc1C)S)NCCC
Calculated Properties
JChem
Acid pKa
7.8269153
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.069826044
LogD (pH = 7.4)
-0.19974439
Log P
-0.06774655
Molar Refractivity
60.6477
Polarizability
17.76899
Polar Surface Area
42.74
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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