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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
Names and Synonyms:
Clinafloxacin
3-Quinolinecarboxylic acid, 7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-
7-(3-Amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
PD 127391
Clinafloxacin
Identifiers:
SMILES:
NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
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)
Key Properties
Melting Point
253-258 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.79 g/mol | CAS Common Chemistry |
| 365.79200000000014 g/mol | RDKit | |
| 365.094247304 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.56 Ų | RDKit |
| LogP | 2.3644999999999996 | RDKit |
| Molar Refractivity | 93.21170000000004 | RDKit |
