Molecule

ID:92259

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃OS
Molecular Mass
257.31094
Exact Mass
257.06228299
Charge
0
InChI
InChI=1S/C13H11N3OS/c17-12(10-6-2-1-3-7-10)16-13(18)15-11-8-4-5-9-14-11/h1-9H,(H2,14,15,16,17,18)
InChIKey
PNBLAGJAUXZQTL-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(=O)c1ccccc1)Nc1ccccn1
Isomeric Smiles
N(C(=O)c1ccccc1)C(=S)Nc1ncccc1
Calculated Properties
JChem
Acid pKa
6.99035
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.972419
LogD (pH = 7.4)
2.4865224
Log P
2.986848
Molar Refractivity
75.9816
Polarizability
28.271822
Polar Surface Area
54.02
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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