Geometry & MOs

Info

ID:	66355
PubChem CID:	46504426
Reduced:	F3O4N6C19H19 (1)
Stoich.:	A3B4C6D19E19 (1)
Weight, g/mol:	476.157496
ΔH_f, kcal/mol:	-111.23
Dipole, Da:	11.84
IP(EA), eV:	-9.43(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=CC(=C(C4=NON=C34)[N+](=O)[O-])NCCO

DOS

IR

Vibrations