Geometry & MOs

Info

ID:	152872
PubChem CID:	56311952
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	469.138004
ΔH_f, kcal/mol:	-57.09
Dipole, Da:	4.18
IP(EA), eV:	-8.54(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC=CC=C2SCC#N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations