Geometry & MOs

Info

ID:	166859
PubChem CID:	74745028
Reduced:	ClN2O3H24C25 (1)
Stoich.:	AB2C3D24E25 (1)
Weight, g/mol:	510.236596
ΔH_f, kcal/mol:	-52.11
Dipole, Da:	2.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.881188
Charge, e:	1

Chem-info

IUPAC name:

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(anthracen-9-ylmethylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)C1C2C(C3[NH+]1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=CC=C5Cl

DOS

IR

Vibrations