Back to Search
Molecule
Clinafloxacin
CAS: 105956-97-6 · C17H17ClFN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105956-97-6
- Molecular Formula
- C17H17ClFN3O3
- Molecular Mass
- 365.79 g/mol
Identifiers
CAS Registry Number
105956-97-6
SMILES
NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChI Key
QGPKADBNRMWEQR-UHFFFAOYSA-N
InChI
InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
Names and Synonyms
- Clinafloxacin Common Name
- 3-Quinolinecarboxylic acid, 7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- Synonym
- 7-(3-Amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- PD 127391 Synonym
- Clinafloxacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.79 g/mol | CAS Common Chemistry |
| 365.79200000000014 g/mol | RDKit | |
| 365.792 g/mol | RDKit | |
| 365.789 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(Cl)C(=C(F)C=C2C1=O)N3CCC(N)C3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=QGPKADBNRMWEQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253-258 °C (decomp) | CAS Common Chemistry |
| Name | Clinafloxacin | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 88.56 Ų | RDKit |
| 95.4 Ų | chempirical lib | |
| LogP | 2.3644999999999996 | RDKit |
| 2.3645 | RDKit | |
| Molar Refractivity | 93.21170000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 365.094247304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
Convert
Quick conversion
MW = 365.79 g/mol. Edit any field — others recompute live.
