Identifikatoren & physikalische Daten
| CAS No. | 79660-72-3 |
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| Summenformel | C17H18F3N3O3 |
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| Durchschnittliche Molmasse | 369,34 g/mol |
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| Monoisotopische Masse | 369,1300261 g/mol |
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| SMILES | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 |
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| InChIKey | XBJBPGROQZJDOJ-UHFFFAOYSA-N |
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| PubChem CID | 3357 |
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| ChEMBL | CHEMBL6273 |
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| ChEBI | CHEBI:31810 |
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| EC No. | 677-525-2 |
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| DTXSID | DTXSID1046714 |
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Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
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| Polarare Oberfläche (TPSA) | 64,1 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 9 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 26 |
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| Formalladung | 0 |
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| Komplexität | 595 |
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| Arzneimittel | Pharmaceuticals -> AntibioticsPharmaceuticals -> Anti infectives for systemic use -> Antibacterials for systemic usePharmaceuticals -> Listed in ZINC15 |
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| LogP (Verteilungskoeffizient) | 0.04 |
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| Human Drugs | Pharmaceuticals |
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| Dissociation Constants | 8.85.58.2 |
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| Collision Cross Section | 189.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with Waters Major Mix] |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]P260, P264, P270, P308+P316, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | STOT SE 2 (100%) |
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