Geometry & MOs

Info

ID:	174656
PubChem CID:	75802041
Reduced:	SO2N4C21H25 (1)
Stoich.:	AB2C4D21E25 (1)
Weight, g/mol:	460.241173
ΔH_f, kcal/mol:	-0.24
Dipole, Da:	1.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.939243
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(SC2=[N+](C(=O)N3C(=C12)N=C(N3)C4=CC=CO4)CC5CCCCC5)C

DOS

IR

Vibrations