Geometry & MOs

Info

ID:	152295
PubChem CID:	56311196
Reduced:	F2N3O4C22H25 (1)
Stoich.:	A2B3C4D22E25 (1)
Weight, g/mol:	446.135698
ΔH_f, kcal/mol:	-227.86
Dipole, Da:	1.74
IP(EA), eV:	-8.7(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC=C(C=C2)OC(F)F)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations