Geometry & MOs

Info

ID:	180487
PubChem CID:	76641451
Reduced:	Cl2O3N5C25H25 (1)
Stoich.:	A2B3C5D25E25 (1)
Weight, g/mol:	546.99292
ΔH_f, kcal/mol:	31.09
Dipole, Da:	2.77
IP(EA), eV:	-8.83(-2.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-dibromo-4-[3-[(3-phenylmethoxyphenoxy)methyl]-1,2,4-triazinan-6-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1CC1C(=O)N2CCN(CC2)CC3=CC=C(C=C3)COC4N=CC(=C5C=C(C(=O)C(=C5)Cl)Cl)N=N4

DOS

IR

Vibrations