Molecule

ID:113880

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₅S₂
Molecular Mass
301.38994
Exact Mass
301.04558738
Charge
0
InChI
InChI=1S/C13H11N5S2/c19-13-17-16-11(9-20-12-14-7-4-8-15-12)18(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
InChIKey
ICSAYTWQROEDKH-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1ccccc1)CSc1ncccn1
Isomeric Smiles
n1(c(nnc1CSc1ncccn1)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.4072146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.850919
LogD (pH = 7.4)
1.5705899
Log P
1.8562
Molar Refractivity
95.1621
Polarizability
32.32371
Polar Surface Area
56.49
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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