Molecule

ID:34225

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₅S₂
Molecular Mass
339.43792
Exact Mass
339.06123744
Charge
0
InChI
InChI=1S/C16H13N5S2/c1-9-5-2-3-7-11(9)21-14(19-20-16(21)22)13-12(17)10-6-4-8-18-15(10)23-13/h2-8H,17H2,1H3,(H,20,22)
InChIKey
OZKQYFGVFQEALB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1n1c(S)nnc1c1sc2c(c1N)cccn2
Isomeric Smiles
c1cnc2c(c1)c(c(s2)c1n(c(nn1)S)c1ccccc1C)N
Calculated Properties
JChem
Acid pKa
8.095321
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4256153
LogD (pH = 7.4)
2.3493602
Log P
2.4267
Molar Refractivity
117.4688
Polarizability
37.382935
Polar Surface Area
69.62
Rotatable Bonds
1
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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