Geometry & MOs

Info

ID:	431682
PubChem CID:	135171778
Reduced:	BrF2O2H15C20 (1)
Stoich.:	AB2C2D15E20 (1)
Weight, g/mol:	525.202873
ΔH_f, kcal/mol:	-95.37
Dipole, Da:	4.93
IP(EA), eV:	-8.8(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[3-acetyl-6-(diethoxyphosphanylmethoxy)-5-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C2=C(C(=C(C=C2)C3=CC=CC=C3OC)F)F

DOS

IR

Vibrations