Molecule

ID:113703

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅S₂
Molecular Mass
253.34714
Exact Mass
253.04558738
Charge
0
InChI
InChI=1S/C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)
InChIKey
YIRKOLIHHIEQIC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cs1)Cc1n[nH]c(=S)n1CC=C
Isomeric Smiles
n1(c(n[nH]c1=S)Cc1nc(sc1)N)CC=C
Calculated Properties
JChem
Acid pKa
7.811051
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9720554
LogD (pH = 7.4)
1.8886459
Log P
2.019244
Molar Refractivity
68.9479
Polarizability
25.772629
Polar Surface Area
66.54
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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