Geometry & MOs

Info

ID:	152501
PubChem CID:	56311440
Reduced:	F2N3O6C22H25 (1)
Stoich.:	A2B3C6D22E25 (1)
Weight, g/mol:	415.166269
ΔH_f, kcal/mol:	-226.89
Dipole, Da:	5.1
IP(EA), eV:	-8.59(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC(=C(C=C2[N+](=O)[O-])OC(F)F)OC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations