Geometry & MOs

Info

ID:	152512
PubChem CID:	56311455
Reduced:	FN2O3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	420.216141
ΔH_f, kcal/mol:	-122.46
Dipole, Da:	4.25
IP(EA), eV:	-8.5(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC(=C(C=C2)OC)F)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations