Molecule

ID:115596

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₅S₂
Molecular Mass
251.33126
Exact Mass
251.02993731
Charge
0
InChI
InChI=1S/C9H9N5S2/c1-5-6(7-11-12-8(15)13(7)2)14-3-4-16-9(14)10-5/h3-4H,1-2H3,(H,12,15)
InChIKey
CRSWREDVDBRJPI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2n(c1c1nnc(n1C)S)ccs2
Isomeric Smiles
c1(c2n3c(nc2C)scc3)n(c(nn1)S)C
Calculated Properties
JChem
Acid pKa
7.634985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.59815764
LogD (pH = 7.4)
0.41106862
Log P
0.6033
Molar Refractivity
88.6338
Polarizability
24.810556
Polar Surface Area
48.01
Rotatable Bonds
0
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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