Geometry & MOs

Info

ID:	151959
PubChem CID:	56310793
Reduced:	NO2C11H14 (2)
Stoich.:	AB2C11D14 (2)
Weight, g/mol:	399.179421
ΔH_f, kcal/mol:	-111.49
Dipole, Da:	4.58
IP(EA), eV:	-8.44(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCOC2=CC=CC=C2OC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations