Geometry & MOs

Info

ID:

166004

PubChem CID:

74624426

Reduced:

S2N3O3C19H24 (1)

Stoich.:

A2B3C3D19E24 (1)

Weight, g/mol:

400.223631

ΔHf, kcal/mol:

-31.08

Dipole, Da:

8.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752277

Charge, e:

 1

Chem-info

IUPAC name:

N-cyclopropyl-2-[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CSC=C3

DOS

IR

Vibrations