Geometry & MOs

Info

ID:	46865
PubChem CID:	10527988
Reduced:	BrPO10C14H22 (1)
Stoich.:	ABC10D14E22 (1)
Weight, g/mol:	461.148789
ΔH_f, kcal/mol:	-501.31
Dipole, Da:	3.07
IP(EA), eV:	-10.22(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[1-(4-nitrophenyl)-3,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzenecarboximidate

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H](C[C@@](O1)(P(=O)(OC)OC)Br)OC(=O)C)OC(=O)C

DOS

IR

Vibrations