Molecule

ID:76641

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄OS₂
Molecular Mass
244.33708
Exact Mass
244.04525302
Charge
0
InChI
InChI=1S/C8H12N4OS2/c9-7-10-11-8(15-7)14-5-6(13)12-3-1-2-4-12/h1-5H2,(H2,9,10)
InChIKey
SYEPKTKKTFKMNZ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC1)CSc1nnc(s1)N
Isomeric Smiles
N1(CCCC1)C(=O)CSc1nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.450418
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.12893783
LogD (pH = 7.4)
0.12893943
Log P
0.1289395
Molar Refractivity
63.1839
Polarizability
23.093307
Polar Surface Area
72.11
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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