Geometry & MOs

Info

ID:	39057
PubChem CID:	8138970
Reduced:	N2O4C23H23 (1)
Stoich.:	A2B4C23D23 (1)
Weight, g/mol:	359.157109
ΔH_f, kcal/mol:	-73.55
Dipole, Da:	21.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.108608
Charge, e:	1

Chem-info

IUPAC name:

(3,4-difluorophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)C4=CC5=CC=CC=C5OC4=O

DOS

IR

Vibrations