carbenicillin | SBID = 2550 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 149.0 | ||
| Ertl TPSA/Å2: | 124.01 | ||
| Hydrophilicity (PubChem XLogP): | 1.1 | ||
| Hydrophilicity (Cheng XLogP3): | 3.69 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 3.0 | ||
| Number of H-Bond Acceptors: | 7.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | 278.3 | ||
| Sum Formula: | C17H18N2O6S | ||
| M / g/mol: | 378.4 | ||
| Complexity: | 645.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: carbenicillin
- Preferred Abbreviation: (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- IUPAC Name: (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- CAS:
- CID: 20824
- InChiKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
- InChi: InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
- CanoSmiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C
- IsoSmiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C
