Molecule

ID:115287

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄S
Molecular Mass
256.32618
Exact Mass
256.0782674
Charge
0
InChI
InChI=1S/C13H12N4S/c1-9-7-12(14)17(16-9)13-15-11(8-18-13)10-5-3-2-4-6-10/h2-8H,14H2,1H3
InChIKey
UFLJUMQTUAPAJB-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)c1scc(n1)c1ccccc1
Isomeric Smiles
n1(c2nc(cs2)c2ccccc2)c(cc(n1)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8208706
LogD (pH = 7.4)
2.8268414
Log P
2.8269181
Molar Refractivity
72.4108
Polarizability
28.36367
Polar Surface Area
56.73
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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