Geometry & MOs

Info

ID:	41160
PubChem CID:	8145381
Reduced:	N3O5C23H26 (1)
Stoich.:	A3B5C23D26 (1)
Weight, g/mol:	382.187915
ΔH_f, kcal/mol:	-107.9
Dipole, Da:	5.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808978
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C4=CC5=C(C=C4C(=O)C3=O)OCCO5

DOS

IR

Vibrations