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Molecule
Orbifloxacin
CAS: 113617-63-3 · C19H20F3N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113617-63-3
- Molecular Formula
- C19H20F3N3O3
- Molecular Mass
- 395.38 g/mol
Identifiers
CAS Registry Number
113617-63-3
SMILES
C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChI Key
QIPQASLPWJVQMH-DTORHVGONA-N
InChI
InChI=1/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
Names and Synonyms
- Orbifloxacin Common Name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, rel- Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-5,6,8-trifluoro-1,4-dihydro-4-oxo-, cis- Synonym
- rel-1-Cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- Orbifloxacin Synonym
- CP 104354 Synonym
- Orbax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.38 g/mol | CAS Common Chemistry |
| 395.38100000000014 g/mol | RDKit | |
| 395.381 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(F)C(=C(F)C(F)=C2C1=O)N3CC(NC(C)C3)C)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ | CAS Common Chemistry |
| InChI Key | InChIKey=QIPQASLPWJVQMH-DTORHVGONA-N | CAS Common Chemistry |
| Melting Point | 257-258 °C (decomp) | CAS Common Chemistry |
| Name | Orbifloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.57 Ų | RDKit |
| 81.41 Ų | chempirical lib | |
| LogP | 2.6385000000000005 | RDKit |
| 2.6385 | RDKit | |
| Molar Refractivity | 97.58500000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 395.14567616000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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 = 395.38 g/mol. Edit any field — others recompute live.
