Penicillin G | SBID = 1944 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 112.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.8 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 3.0 | ||
| 3D Volume/Å3: | 252.2 | ||
| Sum Formula: | C16H18N2O4S | ||
| M / g/mol: | 334.4 | ||
| Complexity: | 530.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest, drug
- Name: Penicillin G
- Preferred Abbreviation: Penicillin G
- IUPAC Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- CAS: 61-33-6
- CID: 5904
- InChiKey: JGSARLDLIJGVTE-MBNYWOFBSA-N
- InChi: InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
- CanoSmiles: CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
- IsoSmiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
