Back to Search
Avibactam
CAS: 1192500-31-4 | C7H11N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1192500-31-4
Molecular Formula:
C7H11N3O6S
Molecular Mass:
265.25 g/mol
Names and Synonyms:
Avibactam
Sulfuric acid, mono[(1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl] ester
Avibactam
Identifiers:
SMILES:
N=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.25 g/mol | CAS Common Chemistry |
| 265.247 g/mol | RDKit | |
| 265.03685607200003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 53.740100000000005 | RDKit |
