Showing Metabocard for penicillin G (BASm0002401)
| Common Name | Penicillin g |
|---|---|
| Description | Hexyl 2-methylpropanoate is a flavouring ingredient. |
| Structure | |
| Molecular Formula | C10H20O2 |
| Average Mass | 172.26460 |
| Monoisotopic Mass | 172.14633 |
| IUPAC Name | hexyl 2-methylpropanoate |
| Traditional Name | Hexyl 2-methylpropanoate |
| CAS Registry Number | 2349-07-07 |
| SMILES | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-] |
| InChI Identifier | InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 |
| InChI Key | CYHBDKTZDLSRMY-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:51354 |
| HMDB ID | HMDB0037849 |
| State | Not Available |
| Water Solubility | 1.33e-01 g/l |
| logP | 3.90 |
| logS | -3.11 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | -7.07 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 26.3 Ų |
| Rotatable Bond Count | 7 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 49.69 m³·mol⁻¹ |
| Polarizability | 21.56 |