Geometry & MOs

Info

ID:	62348
PubChem CID:	26719428
Reduced:	O2N4C29H29 (1)
Stoich.:	A2B4C29D29 (1)
Weight, g/mol:	469.198814
ΔH_f, kcal/mol:	12.51
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.394129
Charge, e:	1

Chem-info

IUPAC name:

(4-benzhydrylpiperazin-4-ium-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C1CC2=NC3=C(C=CC(=C3)C(=O)N4CC[NH+](CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)N2C1

DOS

IR

Vibrations