Geometry & MOs

Info

ID:	127247
PubChem CID:	50996219
Reduced:	FN4O6C26H29 (1)
Stoich.:	AB4C6D26E29 (1)
Weight, g/mol:	418.236876
ΔH_f, kcal/mol:	-223.7
Dipole, Da:	8.91
IP(EA), eV:	-9.03(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C2=NC=CC(=C2N1)C3=CC(=C(C=C3OCC4CC4)F)OC)C(=O)N[C@@H]5CN(C[C@H]5O)C(=O)CO

DOS

IR

Vibrations