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Molecule
Avibactam
CAS: 1192500-31-4 · C7H11N3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1192500-31-4
- Molecular Formula
- C7H11N3O6S
- Molecular Mass
- 265.25 g/mol
Identifiers
CAS Registry Number
1192500-31-4
SMILES
N=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChI Key
NDCUAPJVLWFHHB-UHNVWZDZSA-N
InChI
InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1
Names and Synonyms
- Avibactam Common Name
- Sulfuric acid, mono[(1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl] ester Synonym
- Avibactam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.25 g/mol | CAS Common Chemistry |
| 265.247 g/mol | RDKit | |
| 265.24 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(OS(=O)(=O)O)C2CN1C(C(=O)N)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NDCUAPJVLWFHHB-UHNVWZDZSA-N | CAS Common Chemistry |
| Name | Avibactam | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 131.23 Ų | RDKit |
| LogP | -0.47532999999999964 | RDKit |
| -0.4753 | RDKit | |
| Molar Refractivity | 53.740100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 265.03685607200003 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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| 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.
External Resources
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MW = 265.25 g/mol. Edit any field — others recompute live.
