Geometry & MOs

Info

ID:	66354
PubChem CID:	46504425
Reduced:	F3O4N6C20H21 (1)
Stoich.:	A3B4C6D20E21 (1)
Weight, g/mol:	452.141988
ΔH_f, kcal/mol:	-100.94
Dipole, Da:	7.38
IP(EA), eV:	-9.11(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-nitro-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzoxadiazol-5-yl]amino]ethanol

Drug info:

PubChemData

Smile

CN(CCO)C1=C(C2=NON=C2C(=C1)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)[N+](=O)[O-]

DOS

IR

Vibrations