Geometry & MOs

Info

ID:	322294
PubChem CID:	126669625
Reduced:	O2F3N3C36H42 (1)
Stoich.:	A2B3C3D36E42 (1)
Weight, g/mol:	388.02839
ΔH_f, kcal/mol:	-217.99
Dipole, Da:	6.79
IP(EA), eV:	-8.63(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-iodopiperazin-1-yl)-2-oxoethyl] 4-methylbenzoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)N2CCC[C@@H](C2C3=CC=C(C=C3)CN4CCC[C@@H]4C(F)(F)F)C(=O)NC5=CC=CC(=C5)C(C)(C)C

DOS

IR

Vibrations