Geometry & MOs

Info

ID:	39060
PubChem CID:	8139211
Reduced:	SN2O3C23H29 (1)
Stoich.:	AB2C3D23E29 (1)
Weight, g/mol:	416.150285
ΔH_f, kcal/mol:	-79.04
Dipole, Da:	3.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.158281
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

DOS

IR

Vibrations