Geometry & MOs

Info

ID:

165022

PubChem CID:

74486376

Reduced:

SN3O3C24H30 (1)

Stoich.:

AB3C3D24E30 (1)

Weight, g/mol:

490.217581

ΔHf, kcal/mol:

-64.3

Dipole, Da:

6.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.061197

Charge, e:

 1

Chem-info

IUPAC name:

1-(4-fluorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)[NH+]4CCCCC4

DOS

IR

Vibrations