|
Ligand Download |
||
 | ||
| Ligand Name: N,N,N-trimethyl-histidine | ||
| HET ID: AVJ | PubChem: 440727 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OC(=O)[C@@H]([N+](C)(C)C)Cc1[nH]cnc1 | ||
| Standard InChI: InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1 | ||
| Molecular Formula: C9H16N3O2+ | Mol. Weight: 198.24223 | Heavy Atoms: 14 |
| Charge: 1 | Is Chiral: True | logP: 0.1116 |
| HBD: 2 | HBA: 3 | TPSA: 65.98 |
| #Bonds: 16 | #Rotatable Bonds: 4 | Shape Complexity: 0.5555556 |
| Stereocomplexity: 0.11111111 | ||