Geometry & MOs

Info

ID:	165127
PubChem CID:	74503444
Reduced:	O2N3C25H40 (1)
Stoich.:	A2B3C25D40 (1)
Weight, g/mol:	394.234196
ΔH_f, kcal/mol:	-90.14
Dipole, Da:	4.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754683
Charge, e:	1

Chem-info

IUPAC name:

2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide

Drug info:

PubChemData

Smile

CC1(CC(CCO1)[NH2+]C2CCN(CC2)C3=CC=CC(=C3)NC(=O)CC4CCCC4)C

DOS

IR

Vibrations