Molecule

ID:14944

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅OS₃
Molecular Mass
325.43294
Exact Mass
325.012573
Charge
0
InChI
InChI=1S/C11H11N5OS3/c1-5-6(2)19-9(7(5)3-12)14-8(17)4-18-11-16-15-10(13)20-11/h4H2,1-2H3,(H2,13,15)(H,14,17)
InChIKey
BESDMUYVWIAYHV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)CSc2nnc(s2)N)sc(c1C)C
Isomeric Smiles
c1(c(c(c(s1)C)C)C#N)NC(=O)CSc1sc(nn1)N
Calculated Properties
JChem
Acid pKa
10.3233795
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.478843
LogD (pH = 7.4)
2.4783587
Log P
2.4788506
Molar Refractivity
84.3894
Polarizability
30.10603
Polar Surface Area
104.69
Rotatable Bonds
4
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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