Molecule

ID:40842

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃OS
Molecular Mass
257.31094
Exact Mass
257.06228299
Charge
0
InChI
InChI=1S/C13H11N3OS/c14-15-13(17)12-11(16-7-3-4-8-16)9-5-1-2-6-10(9)18-12/h1-8H,14H2,(H,15,17)
InChIKey
OLGOTFKDOTUCRV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sc2c(c1n1cccc1)cccc2
Isomeric Smiles
c1(c(c2c(s1)cccc2)n1cccc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
15.314049
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0984395
LogD (pH = 7.4)
2.0990918
Log P
2.0991
Molar Refractivity
82.4971
Polarizability
28.751514
Polar Surface Area
60.05
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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