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Molecule
1,8-Naphthyridine-3-Carboxylic Acid, 1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Hydrate (2:3)
CAS: 84294-96-2 · C15H19FN4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84294-96-2
- Molecular Formula
- C15H19FN4O4
- Molecular Mass
- 338.34 g/mol
Identifiers
CAS Registry Number
84294-96-2
SMILES
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21.O
InChI Key
WQIJCWLEKPJQSO-UHFFFAOYSA-N
InChI
InChI=1S/C15H17FN4O3.H2O/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20;/h7-8,17H,2-6H2,1H3,(H,22,23);1H2
Names and Synonyms
- 1,8-Naphthyridine-3-Carboxylic Acid, 1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Hydrate (2:3) Systematic Name
- 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrate (2:3) Synonym
- Enoxacin sesquihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.34 g/mol | CAS Common Chemistry |
| 338.33900000000006 g/mol | RDKit | |
| 338.339 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C=2N=C(C(F)=CC2C1=O)N3CCNCC3)CC.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H17FN4O3.H2O/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20;/h7-8,17H,2-6H2,1H3,(H,22,23);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQIJCWLEKPJQSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrate (2:3) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.96000000000001 Ų | RDKit |
| 118.96 Ų | RDKit | |
| LogP | -0.1613999999999996 | RDKit |
| -0.1614 | RDKit | |
| Molar Refractivity | 87.29080000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 338.139033308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 338.34 g/mol. Edit any field — others recompute live.
