Geometry & MOs

Info

ID:	175632
PubChem CID:	75929468
Reduced:	O2F3N4C25H29 (1)
Stoich.:	A2B3C4D25E29 (1)
Weight, g/mol:	462.195973
ΔH_f, kcal/mol:	-187.85
Dipole, Da:	5.68
IP(EA), eV:	-8.44(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-[2-(4-ethylpiperazin-4-ium-1-yl)-5-fluorophenyl]ethyl]acetamide

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)C3CC(=O)N(C3)C4=C(C=C(C=C4)F)F

DOS

IR

Vibrations