Molecule

ID:14367

General Information
Structure
Molecular Formula
C₁₂H₁₃N₅S
Molecular Mass
259.33012
Exact Mass
259.08916644
Charge
0
InChI
InChI=1S/C12H13N5S/c1-17-11(15-16-12(17)18)7-6-10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,13,14)(H,16,18)
InChIKey
MKSYBYONNBYASX-UHFFFAOYSA-N
Canonic Smiles
Cn1c(CCc2nc3c([nH]2)cccc3)nnc1S
Isomeric Smiles
c12c(nc([nH]1)CCc1n(c(nn1)S)C)cccc2
Calculated Properties
JChem
Acid pKa
7.824031
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.800448
LogD (pH = 7.4)
1.2932625
Log P
1.3390363
Molar Refractivity
73.7083
Polarizability
28.524685
Polar Surface Area
59.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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