Geometry & MOs

Info

ID:

192379

PubChem CID:

78263140

Reduced:

NSO8H18C22 (1)

Stoich.:

ABC8D18E22 (1)

Weight, g/mol:

416.137709

ΔHf, kcal/mol:

-199.75

Dipole, Da:

2.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.998934

Charge, e:

 1

Chem-info

IUPAC name:

2-[(4-chlorobenzoyl)amino]ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)OC)OCC3=CC(=CC=C3)C(=O)[O-]

DOS

IR

Vibrations