Geometry & MOs

Info

ID:	152413
PubChem CID:	56311337
Reduced:	O2N3C21H23 (1)
Stoich.:	A2B3C21D23 (1)
Weight, g/mol:	413.21147
ΔH_f, kcal/mol:	-7.92
Dipole, Da:	4.96
IP(EA), eV:	-8.57(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC=C(C=C2)C#N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations