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Molecule
Danofloxacin
CAS: 112398-08-0 · C19H20FN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112398-08-0
- Molecular Formula
- C19H20FN3O3
- Molecular Mass
- 357.39 g/mol
Identifiers
CAS Registry Number
112398-08-0
SMILES
CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChI Key
QMLVECGLEOSESV-RYUDHWBXSA-N
InChI
InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
Names and Synonyms
- Danofloxacin Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo- Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-, (1S)- Synonym
- 2,5-Diazabicyclo[2.2.1]heptane, 3-quinolinecarboxylic acid deriv. Synonym
- 1-Cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-quinolinecarboxylic acid Synonym
- Danofloxacin Synonym
- Advocin Synonym
- Advocip Synonym
- Dafloxacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.39 g/mol | CAS Common Chemistry |
| 357.3850000000001 g/mol | RDKit | |
| 357.385 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CC4N(C)CC3C4)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMLVECGLEOSESV-RYUDHWBXSA-N | CAS Common Chemistry |
| Name | Danofloxacin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.78 Ų | RDKit |
| LogP | 2.0664 | RDKit |
| Molar Refractivity | 95.56530000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 357.14886972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 357.39 g/mol. Edit any field — others recompute live.
