Molecule

ID:57684

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄OS₂
Molecular Mass
308.42234
Exact Mass
308.07655315
Charge
0
InChI
InChI=1S/C13H16N4OS2/c1-8-3-4-9(2)10(7-8)15-11(18)5-6-19-13-17-16-12(14)20-13/h3-4,7H,5-6H2,1-2H3,(H2,14,16)(H,15,18)
InChIKey
DVIALZWNORIQCS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(C)ccc1C)CCSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCCC(=O)Nc1c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
14.101252
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.988444
LogD (pH = 7.4)
2.9884458
Log P
2.9884458
Molar Refractivity
86.988
Polarizability
31.329464
Polar Surface Area
80.9
Rotatable Bonds
5
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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