Geometry & MOs

Info

ID:	152513
PubChem CID:	56311456
Reduced:	O3N4C24H28 (1)
Stoich.:	A3B4C24D28 (1)
Weight, g/mol:	445.176834
ΔH_f, kcal/mol:	-49.47
Dipole, Da:	4.03
IP(EA), eV:	-8.6(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)N(CCC#N)C2=CC=CC=C2)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations