Geometry & MOs

Info

ID:	151969
PubChem CID:	56310803
Reduced:	N3O3C23H25 (1)
Stoich.:	A3B3C23D25 (1)
Weight, g/mol:	464.242356
ΔH_f, kcal/mol:	-15.48
Dipole, Da:	5.7
IP(EA), eV:	-8.49(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC(=NO2)C3=CC=CC=C3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations