Geometry & MOs

Info

ID:	152397
PubChem CID:	56311315
Reduced:	N3O3C23H25 (1)
Stoich.:	A3B3C23D25 (1)
Weight, g/mol:	383.184506
ΔH_f, kcal/mol:	-56.92
Dipole, Da:	8.04
IP(EA), eV:	-8.41(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)C2=CNC3=CC=CC=C32)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations