Geometry & MOs

Info

ID:	124588
PubChem CID:	50888328
Reduced:	BrClH12C14 (1)
Stoich.:	ABC12D14 (1)
Weight, g/mol:	554.216535
ΔH_f, kcal/mol:	28.59
Dipole, Da:	2.19
IP(EA), eV:	-9.49(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenoxy]acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C2=CC=C(C=C2)Cl)Br

DOS

IR

Vibrations