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Molecule
Gemifloxacin Mesylate
CAS: 210353-53-0 · C19H24FN5O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 210353-53-0
- Molecular Formula
- C19H24FN5O7S
- Molecular Mass
- 485.49 g/mol
Identifiers
CAS Registry Number
210353-53-0
SMILES
CO/N=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O
InChI Key
JIYMVSQRGZEYAX-CWUUNJJBNA-N
InChI
InChI=1/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;
Names and Synonyms
- Gemifloxacin Mesylate Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-, monomethanesulfonate Synonym
- SB 265805S Synonym
- Gemifloxacin mesylate Synonym
- LB 20304a Synonym
- Factive Synonym
- Floxguard Synonym
- Gemixa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 485.49 g/mol | CAS Common Chemistry |
| 485.49400000000026 g/mol | RDKit | |
| 485.494 g/mol | RDKit | |
| 485.487 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=C(F)C=C2C1=O)N3CC(=NOC)C(CN)C3)C4CC4.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+; | CAS Common Chemistry |
| InChI Key | InChIKey=JIYMVSQRGZEYAX-CWUUNJJBNA-N | CAS Common Chemistry |
| Name | Gemifloxacin mesylate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 177.41 Ų | RDKit |
| LogP | 0.47000000000000114 | RDKit |
| 0.47 | RDKit | |
| Molar Refractivity | 117.86530000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 485.1380473279999 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.
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MW = 485.49 g/mol. Edit any field — others recompute live.
