 |
| 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 |
Ligand Type: Small Molecule |