Geometry & MOs

Info

ID:	41161
PubChem CID:	8145383
Reduced:	O3N5C20H24 (1)
Stoich.:	A3B5C20D24 (1)
Weight, g/mol:	381.18009
ΔH_f, kcal/mol:	61.58
Dipole, Da:	9.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903809
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-nitroindazole

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C4=C(C=CC(=C4)[N+](=O)[O-])C=N3

DOS

IR

Vibrations