Geometry & MOs

Info

ID:	152073
PubChem CID:	56310925
Reduced:	O3N8C25H32 (1)
Stoich.:	A3B8C25D32 (1)
Weight, g/mol:	421.236542
ΔH_f, kcal/mol:	-21.58
Dipole, Da:	4.96
IP(EA), eV:	-8.55(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)N2CCN(CC2)C3=NC=NC4=C3C=NN4C)C5=CC=C(C=C5)C(=O)OC

DOS

IR

Vibrations