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Molecule
Cefaclor
CAS: 53994-73-3 · C15H14ClN3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53994-73-3
- Molecular Formula
- C15H14ClN3O4S
- Molecular Mass
- 367.81 g/mol
Identifiers
CAS Registry Number
53994-73-3
SMILES
N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChI Key
QYIYFLOTGYLRGG-GPCCPHFNSA-N
InChI
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
Names and Synonyms
- Cefaclor Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2R)-2-Amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-(D-2-Amino-2-phenylacetamido)-3-chloro-3-cephem-4-carboxylic acid Synonym
- Cefaclor Synonym
- Lilly 99638 Synonym
- Panoral Synonym
- Kefral Synonym
- S 6472 Synonym
- Cephaclor Synonym
- Ceclor Synonym
- Alfacet Synonym
- Distaclor Synonym
- Raniclor Synonym
- Ceclor MR Synonym
- Losefar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.81 g/mol | CAS Common Chemistry |
| 367.814 g/mol | RDKit | |
| 367.804 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(Cl)CSC2N1C(=O)C2NC(=O)C(N)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QYIYFLOTGYLRGG-GPCCPHFNSA-N | CAS Common Chemistry |
| Name | Cefaclor | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.22000000000001 Ų | RDKit |
| 116.22 Ų | RDKit | |
| LogP | 1.4615999999999998 | RDKit |
| 1.4616 | RDKit | |
| Molar Refractivity | 90.82900000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 367.039354608 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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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 = 367.81 g/mol. Edit any field — others recompute live.
