Geometry & MOs

Info

ID:	139012
PubChem CID:	52457602
Reduced:	ClNSO4H15C17 (1)
Stoich.:	ABCD4E15F17 (1)
Weight, g/mol:	414.254538
ΔH_f, kcal/mol:	-76.69
Dipole, Da:	6.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813664
Charge, e:	1

Chem-info

IUPAC name:

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide

Drug info:

PubChemData

Smile

C1[C@H](N([C@@H](S1)C2=CC=CC=C2O)CC3=C(C=CC(=C3)Cl)O)C(=O)[O-]

DOS

IR

Vibrations