Geometry & MOs

Info

ID:	66356
PubChem CID:	46504428
Reduced:	ClO5N6C21H25 (1)
Stoich.:	AB5C6D21E25 (1)
Weight, g/mol:	462.141846
ΔH_f, kcal/mol:	-5.97
Dipole, Da:	9.33
IP(EA), eV:	-9.02(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)CN2CCN(CC2)C3=CC(=C(C4=NON=C34)[N+](=O)[O-])NCCCO

DOS

IR

Vibrations