Molecule
ID:117885
General Information
Molecular Formula
C₆H₈N₄S
Molecular Mass
168.21952
Exact Mass
168.04696728
Charge
0
InChI
InChI=1S/C6H8N4S/c1-4-2-3-8-6(9-4)10-5(7)11/h2-3H,1H3,(H3,7,8,9,10,11)
InChIKey
SDHDUHMPJCCCBI-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1nccc(n1)C
Isomeric Smiles
c1(NC(=S)N)nc(ccn1)C
Calculated Properties
JChem
Acid pKa
12.379017
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6539168
LogD (pH = 7.4)
0.6539195
Log P
0.6539261
Molar Refractivity
48.7904
Polarizability
17.853374
Polar Surface Area
63.83
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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