Molecule

ID:71846

General Information
Structure
Molecular Formula
C₆H₁₂N₄S
Molecular Mass
172.25128
Exact Mass
172.0782674
Charge
0
InChI
InChI=1S/C6H12N4S/c1-2-3-4-5-8-9-6(11)10(5)7/h2-4,7H2,1H3,(H,9,11)
InChIKey
TVBCCWGVCZSXFD-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1CCCC)S)N
Calculated Properties
JChem
Acid pKa
7.8214316
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.41680712
LogD (pH = 7.4)
0.28549847
Log P
0.41892022
Molar Refractivity
50.8765
Polarizability
17.768774
Polar Surface Area
56.73
Rotatable Bonds
3
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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