Molecule

ID:115317

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄OS₂
Molecular Mass
304.39058
Exact Mass
304.04525302
Charge
0
InChI
InChI=1S/C13H12N4OS2/c18-12-10-11(9(15-16-12)8-4-3-7-19-8)20-13(14-10)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2,(H,16,18)
InChIKey
GLKHIOUBCPKRJQ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1nc(s2)N1CCCC1)c1cccs1
Isomeric Smiles
c12c(nc(s2)N2CCCC2)c(=O)[nH]nc1c1sccc1
Calculated Properties
JChem
Acid pKa
10.363699
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0247896
LogD (pH = 7.4)
3.0243769
Log P
3.0247948
Molar Refractivity
79.1223
Polarizability
28.910713
Polar Surface Area
57.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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