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Molecule
Gemifloxacin
CAS: 175463-14-6 · C18H20FN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175463-14-6
- Molecular Formula
- C18H20FN5O4
- Molecular Mass
- 389.39 g/mol
Identifiers
CAS Registry Number
175463-14-6
SMILES
CO/N=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
InChI Key
ZRCVYEYHRGVLOC-HYARGMPZNA-N
InChI
InChI=1/C18H20FN5O4/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/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
Names and Synonyms
- Gemifloxacin Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- Synonym
- 7-[(4Z)-3-(Aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- LB 20304 Synonym
- Gemifloxacin Synonym
- SB 265805 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.39 g/mol | CAS Common Chemistry |
| 389.38700000000017 g/mol | RDKit | |
| 389.387 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=C(F)C=C2C1=O)N3CC(=NOC)C(CN)C3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1/C18H20FN5O4/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/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZRCVYEYHRGVLOC-HYARGMPZNA-N | CAS Common Chemistry |
| Name | Gemifloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 123.04 Ų | RDKit |
| 129.35 Ų | chempirical lib | |
| LogP | 0.966 | RDKit |
| Molar Refractivity | 100.39270000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 389.14993234 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 389.39 g/mol. Edit any field — others recompute live.
