Geometry & MOs

Info

ID:	152412
PubChem CID:	56311335
Reduced:	O3N4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	349.179027
ΔH_f, kcal/mol:	-55.1
Dipole, Da:	6.87
IP(EA), eV:	-8.63(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[(4-cyanophenyl)methyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NC2=CC=C(C=C2)C#N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations