Geometry & MOs

Info

ID:

167203

PubChem CID:

74793224

Reduced:

ClN2O4C24H26 (1)

Stoich.:

AB2C4D24E26 (1)

Weight, g/mol:

353.143607

ΔHf, kcal/mol:

-63.2

Dipole, Da:

2.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.306816

Charge, e:

 1

Chem-info

IUPAC name:

N-(3-pyrazol-1-ylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC3=C(C=C2Cl)OCO3)C[NH+]4CCCC(C4)OCC5=CC=CC=C5

DOS

IR

Vibrations