Geometry & MOs

Info

ID:	133625
PubChem CID:	51564796
Reduced:	Br2N2O2C16H25 (1)
Stoich.:	A2B2C2D16E25 (1)
Weight, g/mol:	429.00861
ΔH_f, kcal/mol:	-49.44
Dipole, Da:	12.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.974657
Charge, e:	-1

Chem-info

IUPAC name:

4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenolate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1Br)Br)C[NH2+]CCCN2CCOCC2

DOS

IR

Vibrations