Molecule

ID:34215

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₄S
Molecular Mass
252.29442
Exact Mass
252.04696728
Charge
0
InChI
InChI=1S/C13H8N4S/c14-8-9-4-3-7-15-12(9)18-13-16-10-5-1-2-6-11(10)17-13/h1-7H,(H,16,17)
InChIKey
SLXSKXDCOLPEPL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1Sc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(cccnc1Sc1nc2c([nH]1)cccc2)C#N
Calculated Properties
JChem
Acid pKa
9.841003
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3581946
LogD (pH = 7.4)
3.363916
Log P
3.3653848
Molar Refractivity
71.0041
Polarizability
28.255663
Polar Surface Area
65.36
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
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Molecule Details
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References
Bioactivity
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