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Molecule
Marbofloxacin
CAS: 115550-35-1 · C17H19FN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115550-35-1
- Molecular Formula
- C17H19FN4O4
- Molecular Mass
- 362.36 g/mol
Identifiers
CAS Registry Number
115550-35-1
SMILES
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
InChI Key
BPFYOAJNDMUVBL-UHFFFAOYSA-N
InChI
InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
Names and Synonyms
- Marbofloxacin Common Name
- 7H-Pyrido[3,2,1-ij][4,1,2]benzoxadiazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo- Synonym
- 9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[3,2,1-ij][4,1,2]benzoxadiazine-6-carboxylic acid Synonym
- Marbofloxacin Synonym
- Marbocyl Synonym
- Zeniquin Synonym
- Aurizon Synonym
- CID 60651 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.36 g/mol | CAS Common Chemistry |
| 362.3610000000002 g/mol | RDKit | |
| 362.361 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C3=C(OCN2C)C(=C(F)C=C3C1=O)N4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=BPFYOAJNDMUVBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-269 °C (decomp) @ Solvent: Methanol | CAS Common Chemistry |
| Name | Marbofloxacin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.25 Ų | RDKit |
| 84.63 Ų | chempirical lib | |
| LogP | 0.5083000000000002 | RDKit |
| 0.5083 | RDKit | |
| Molar Refractivity | 94.47130000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 362.139033308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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 = 362.36 g/mol. Edit any field — others recompute live.
