Geometry & MOs

Info

ID:	66353
PubChem CID:	46504424
Reduced:	N5O7C18H21 (1)
Stoich.:	A5B7C18D21 (1)
Weight, g/mol:	466.157638
ΔH_f, kcal/mol:	-76.94
Dipole, Da:	11.95
IP(EA), eV:	-9.22(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)NC2=CC(=C(C3=NON=C23)[N+](=O)[O-])NCCCO

DOS

IR

Vibrations