Geometry & MOs

Info

ID:	431687
PubChem CID:	135171783
Reduced:	BrF2O2H11C18 (1)
Stoich.:	AB2C2D11E18 (1)
Weight, g/mol:	391.153206
ΔH_f, kcal/mol:	-105.3
Dipole, Da:	4.75
IP(EA), eV:	-9.15(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=C(C(=C(C=C2)C3=C(C=CC(=C3)Br)O)F)F)O

DOS

IR

Vibrations