Geometry & MOs

Info

ID:	133617
PubChem CID:	51563847
Reduced:	O2N4C23H31 (1)
Stoich.:	A2B4C23D31 (1)
Weight, g/mol:	354.218152
ΔH_f, kcal/mol:	-51.63
Dipole, Da:	5.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.959687
Charge, e:	1

Chem-info

IUPAC name:

2-(2-methyl-5-propan-2-ylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=O)NCCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

DOS

IR

Vibrations