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Molecule
Gatifloxacin Sesquihydrate
CAS: 180200-66-2 · C19H24FN3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 180200-66-2
- Molecular Formula
- C19H24FN3O5
- Molecular Mass
- 393.42 g/mol
Identifiers
CAS Registry Number
180200-66-2
SMILES
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O
InChI Key
IJOOSVJZBQQMBV-UHFFFAOYSA-N
InChI
InChI=1S/C19H22FN3O4.H2O/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);1H2
Names and Synonyms
- Gatifloxacin Sesquihydrate Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-, hydrate (2:3) Synonym
- (±)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid, sesquihydrate Synonym
- Gatifloxacin sesquihydrate Synonym
- 1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid sesquihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.42 g/mol | CAS Common Chemistry |
| 393.4150000000002 g/mol | RDKit | |
| 393.415 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CCNC(C)C3)C4CC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H22FN3O4.H2O/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IJOOSVJZBQQMBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Gatifloxacin sesquihydrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.30000000000001 Ų | RDKit |
| 115.3 Ų | RDKit | |
| LogP | 1.1556999999999997 | RDKit |
| 1.1557 | RDKit | |
| Molar Refractivity | 103.23980000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 393.16999908799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 393.42 g/mol. Edit any field — others recompute live.
