Geometry & MOs

Info

ID:	133517
PubChem CID:	51538656
Reduced:	FO2N3C32H35 (1)
Stoich.:	AB2C3D32E35 (1)
Weight, g/mol:	435.260745
ΔH_f, kcal/mol:	-20.53
Dipole, Da:	3.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.351679
Charge, e:	1

Chem-info

IUPAC name:

(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperazin-4-ium-2-one

Drug info:

PubChemData

Smile

C[NH+](CC1=CC(=CC=C1)OCCN2CCN(CC2)C(=O)C3=CC(=CC=C3)F)CC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations