Geometry & MOs

Info

ID:	173721
PubChem CID:	75673845
Reduced:	BrN2O4H20C21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	460.207016
ΔH_f, kcal/mol:	-94.52
Dipole, Da:	6.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758674
Charge, e:	1

Chem-info

IUPAC name:

1-(4-fluorophenyl)sulfonyl-N-(2-phenyl-2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1C2C(C([NH2+]1)C3=CC=CC=C3)C(=O)N(C2=O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations