Molecule

ID:5009

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₆OS₂
Molecular Mass
346.43056
Exact Mass
346.0670511
Charge
0
InChI
InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
InChIKey
JEBOJMQHVUEKBE-UHFFFAOYSA-N
Canonic Smiles
Cc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C
Isomeric Smiles
c1c(c(cc(c1)Sc1nncn1C)C(=O)Nc1nc(cs1)C)N
Calculated Properties
JChem
Acid pKa
9.569859
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3782046
LogD (pH = 7.4)
2.375589
Log P
2.3783715
Molar Refractivity
95.7902
Polarizability
34.029076
Polar Surface Area
98.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.1
LOG S
-3.3
Solubility (Water)
1.72e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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