Geometry & MOs

Info

ID:	214425
PubChem CID:	84982019
Reduced:	S2N4C17H21 (1)
Stoich.:	A2B4C17D21 (1)
Weight, g/mol:	412.247441
ΔH_f, kcal/mol:	89.46
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775052
Charge, e:	0

Chem-info

IUPAC name:

N-(2,6-dimethylphenyl)-2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CN1C=CN(C1=S)C[NH+]2CCCCC2C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations