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Molecule
Ataluren
CAS: 775304-57-9 · C15H9FN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 775304-57-9
- Molecular Formula
- C15H9FN2O3
- Molecular Mass
- 284.25 g/mol
Identifiers
CAS Registry Number
775304-57-9
SMILES
O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChI Key
OOUGLTULBSNHNF-UHFFFAOYSA-N
InChI
InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
Names and Synonyms
- Ataluren Synonym
- Benzoic acid, 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]- Synonym
- 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid Synonym
- PTC 124 Synonym
- Ataluren Synonym
- PCT 124 Synonym
- Translarna Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.25 g/mol | CAS Common Chemistry |
| 284.246 g/mol | RDKit | |
| 285.254 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C2=NOC(=N2)C=3C=CC=CC3F | CAS Common Chemistry |
| InChI | InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=OOUGLTULBSNHNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ataluren | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.22 Ų | RDKit |
| 70.92 Ų | chempirical lib | |
| LogP | 3.240900000000001 | RDKit |
| 3.2409 | RDKit | |
| Molar Refractivity | 72.08730000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 284.05972036800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 284.25 g/mol. Edit any field — others recompute live.
