Molecule

ID:73867

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₅OS
Molecular Mass
235.26566
Exact Mass
235.05278093
Charge
0
InChI
InChI=1S/C9H9N5OS/c1-6(15)10-7-3-2-4-8(5-7)14-9(16)11-12-13-14/h2-5H,1H3,(H,10,15)(H,11,13,16)
InChIKey
SCWKACOBHZIKDI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)n1nnnc1S
Isomeric Smiles
n1nnc(n1c1cccc(c1)NC(=O)C)S
Calculated Properties
JChem
Acid pKa
7.409642
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0207233
LogD (pH = 7.4)
0.7452356
Log P
1.0258377
Molar Refractivity
65.339
Polarizability
23.633
Polar Surface Area
72.7
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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