Geometry & MOs

Info

ID:	175633
PubChem CID:	75929469
Reduced:	ClFN3O3C24H30 (1)
Stoich.:	ABC3D3E24F30 (1)
Weight, g/mol:	461.188148
ΔH_f, kcal/mol:	-115.29
Dipole, Da:	5.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817723
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)CC3=CC4=C(C(=C3)Cl)OCCO4

DOS

IR

Vibrations