Geometry & MOs

Info

ID:	431690
PubChem CID:	135171786
Reduced:	ON3C10H17 (2)
Stoich.:	AB3C10D17 (2)
Weight, g/mol:	541.197787
ΔH_f, kcal/mol:	18.09
Dipole, Da:	4.88
IP(EA), eV:	-8.79(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C(C)C/C(=N/N)/NN)[N+](=O)[O-]

DOS

IR

Vibrations