Molecule

ID:44248

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃S₂
Molecular Mass
259.34996
Exact Mass
259.0237893
Charge
0
InChI
InChI=1S/C12H9N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
InChIKey
SCZDETZAWGOQLX-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1ccccc1)c1cccs1
Isomeric Smiles
n1(c(nnc1S)c1sccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.9244795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5467038
LogD (pH = 7.4)
2.4383545
Log P
2.5483
Molar Refractivity
93.6972
Polarizability
28.545145
Polar Surface Area
30.71
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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