Geometry & MOs

Info

ID:	39063
PubChem CID:	8139307
Reduced:	N2O3C24H29 (1)
Stoich.:	A2B3C24D29 (1)
Weight, g/mol:	414.161329
ΔH_f, kcal/mol:	-52.42
Dipole, Da:	5.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.160118
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)/C=C/C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

DOS

IR

Vibrations