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Molecule
Sitafloxacin
CAS: 127254-12-0 · C19H18ClF2N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127254-12-0
- Molecular Formula
- C19H18ClF2N3O3
- Molecular Mass
- 409.82 g/mol
Identifiers
CAS Registry Number
127254-12-0
SMILES
N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2
InChI Key
PNUZDKCDAWUEGK-CYZMBNFOSA-N
InChI
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
Names and Synonyms
- Sitafloxacin Synonym
- 3-Quinolinecarboxylic acid, 7-[(7S)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo- Synonym
- 3-Quinolinecarboxylic acid, 7-(7-amino-5-azaspiro[2.4]hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, [1R-[1α(S*),2α]]- Synonym
- 5-Azaspiro[2.4]heptane, 3-quinolinecarboxylic acid deriv. Synonym
- 7-[(7S)-7-Amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- DU 6859 Synonym
- DU 6859a Synonym
- Sitafloxacin Synonym
- Gracevit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Sitafloxacin | CAS Common Chemistry |
| Molecular Mass | 409.82 g/mol | CAS Common Chemistry |
| 409.8200000000002 g/mol | RDKit | |
| 409.817 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(Cl)C(=C(F)C=C2C1=O)N3CC(N)C4(C3)CC4)C5CC5F | CAS Common Chemistry |
| InChI | InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNUZDKCDAWUEGK-CYZMBNFOSA-N | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.56 Ų | RDKit |
| 95.4 Ų | chempirical lib | |
| LogP | 2.7026000000000012 | RDKit |
| 2.7026 | RDKit | |
| Molar Refractivity | 100.54070000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 409.100475556 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 |
|---|
200 ppm
180
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40
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 = 409.82 g/mol. Edit any field — others recompute live.
