Geometry & MOs

Info

ID:	148429
PubChem CID:	53788091
Reduced:	O2N3C9H15 (1)
Stoich.:	A2B3C9D15 (1)
Weight, g/mol:	500.244185
ΔH_f, kcal/mol:	-79.86
Dipole, Da:	2.0
IP(EA), eV:	-9.22(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethylhexyl 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C)NCC(CO)O

DOS

IR

Vibrations