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Gemifloxacin Mesylate
CAS: 210353-53-0 | C19H24FN5O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
210353-53-0
Molecular Formula:
C19H24FN5O7S
Molecular Mass:
485.49 g/mol
Names and Synonyms:
Gemifloxacin Mesylate
1,8-Naphthyridine-3-carboxylic acid, 7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-, monomethanesulfonate
SB 265805S
Gemifloxacin mesylate
LB 20304a
Factive
Floxguard
Gemixa
Identifiers:
SMILES:
CO/N=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O
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+;
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 | 485.49 g/mol | CAS Common Chemistry |
| 485.49400000000026 g/mol | RDKit | |
| 485.1380473279999 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 117.86530000000003 | RDKit |
