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Molecule
Ulifloxacin
CAS: 112984-60-8 · C16H16FN3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112984-60-8
- Molecular Formula
- C16H16FN3O3S
- Molecular Mass
- 349.39 g/mol
Identifiers
CAS Registry Number
112984-60-8
SMILES
CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21
InChI Key
SUXQDLLXIBLQHW-UHFFFAOYSA-N
InChI
InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)
Names and Synonyms
- Ulifloxacin Common Name
- 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)- Synonym
- 6-Fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid Synonym
- NAD 394 Synonym
- NM 394 Synonym
- AF 3013 Synonym
- Ulifloxacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.39 g/mol | CAS Common Chemistry |
| 349.3870000000001 g/mol | RDKit | |
| 349.387 g/mol | RDKit | |
| 350.265 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(=O)C2=CC(F)=C(C=C2N3C1SC3C)N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=SUXQDLLXIBLQHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-218 °C (decomp) | CAS Common Chemistry |
| Name | Ulifloxacin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.57 Ų | RDKit |
| 72.42 Ų | chempirical lib | |
| LogP | 1.8725999999999998 | RDKit |
| 1.8726 | RDKit | |
| 1.73 | chempirical lib | |
| Molar Refractivity | 90.77600000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.4 | chempirical lib | |
| Exact Mass | 349.089640592 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
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40
20
0 ppm
| 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.
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MW = 349.39 g/mol. Edit any field — others recompute live.
