Geometry & MOs

Info

ID:	431846
PubChem CID:	135171960
Reduced:	PN3O6C26H30 (1)
Stoich.:	AB3C6D26E30 (1)
Weight, g/mol:	524.20597
ΔH_f, kcal/mol:	-211.87
Dipole, Da:	6.05
IP(EA), eV:	-8.84(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOP(=O)(C1=CC2=C(C=C1C#CC3=CN=CN=C3)C(=CN2CC(=O)OC(C)(C)C)C(=O)C)OCC

DOS

IR

Vibrations