Geometry & MOs

Info

ID:	62349
PubChem CID:	26719436
Reduced:	O3N6H25C26 (1)
Stoich.:	A3B6C25D26 (1)
Weight, g/mol:	476.218546
ΔH_f, kcal/mol:	106.0
Dipole, Da:	6.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.358733
Charge, e:	1

Chem-info

IUPAC name:

(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)N5C=NC=N5)[N+](=O)[O-]

DOS

IR

Vibrations