Geometry & MOs

Info

ID:	135649
PubChem CID:	51909893
Reduced:	FO2N3C21H28 (1)
Stoich.:	AB2C3D21E28 (1)
Weight, g/mol:	404.156336
ΔH_f, kcal/mol:	-88.02
Dipole, Da:	0.74
IP(EA), eV:	-8.57(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S,4R)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)CN2CCN([C@@H](C2)CCO)CC3=C(C=C(C=C3)OC)F

DOS

IR

Vibrations