Geometry & MOs

Info

ID:	134209
PubChem CID:	51662975
Reduced:	N4C35H37 (1)
Stoich.:	A4B35C37 (1)
Weight, g/mol:	466.90651
ΔH_f, kcal/mol:	120.84
Dipole, Da:	6.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764064
Charge, e:	-1

Chem-info

IUPAC name:

2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenolate

Drug info:

PubChemData

Smile

C[C@]12C[C@H](CC(C1)(C)C)[N+](=CNC3=C(C(=C(N3CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C#N)C2

DOS

IR

Vibrations