Geometry & MOs

Info

ID:	165089
PubChem CID:	74499330
Reduced:	NSO3C23H32 (1)
Stoich.:	ABC3D23E32 (1)
Weight, g/mol:	458.2556
ΔH_f, kcal/mol:	-75.76
Dipole, Da:	5.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.082170
Charge, e:	1

Chem-info

IUPAC name:

N-[[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-4-ium-1-yl)benzamide

Drug info:

PubChemData

Smile

CCC[NH+]1CCOC2=C(C1)C=C(C=C2OCC3CCCCO3)C4=CC=C(S4)C

DOS

IR

Vibrations