Geometry & MOs

Info

ID:	431845
PubChem CID:	135171959
Reduced:	O3N5H25C27 (1)
Stoich.:	A3B5C25D27 (1)
Weight, g/mol:	511.187223
ΔH_f, kcal/mol:	21.92
Dipole, Da:	7.73
IP(EA), eV:	-8.97(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=CC3=C(C=C2C#CC4=CN=CN=C4)C(=CN3CC(=O)OC(C)(C)C)C(=O)C

DOS

IR

Vibrations