 |
| Ligand Name:
~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide |
| HET ID: JOK |
PubChem:
138857409
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: O=C(N[C@H]1CC(=O)NC1=O)CCc1ccccc1 |
| Standard InChI: InChI=1S/C13H14N2O3/c16-11(7-6-9-4-2-1-3-5-9)14-10-8-12(17)15-13(10)18/h1-5,10H,6-8H2,(H,14,16)(H,15,17,18)/t10-/m0/s1 |
| Molecular Formula: C13H14N2O3 |
Mol. Weight: 246.26186 |
Heavy Atoms: 18 |
| Charge: 0 |
Is Chiral: True |
logP: 0.8702 |
| HBD: 2 |
HBA: 5 |
TPSA: 75.27 |
| #Bonds: 20 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.30769232 |
| Stereocomplexity: 0.07692308 |
Ligand Type: Small Molecule |