Molecule

ID:30434

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₂S
Molecular Mass
259.28376
Exact Mass
259.04154754
Charge
0
InChI
InChI=1S/C12H9N3O2S/c13-12-15-8-4-3-7(6-10(8)18-12)14-11(16)9-2-1-5-17-9/h1-6H,(H2,13,15)(H,14,16)
InChIKey
BTIDZIJQYOAHHU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)NC(=O)c1ccco1
Isomeric Smiles
c1(nc2c(s1)cc(NC(=O)c1occc1)cc2)N
Calculated Properties
JChem
Acid pKa
9.390757
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0820231
LogD (pH = 7.4)
2.1162057
Log P
2.1209273
Molar Refractivity
69.2268
Polarizability
26.243263
Polar Surface Area
81.15
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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