Geometry & MOs

Info

ID:	77918
PubChem CID:	49674565
Reduced:	NO5H21C22 (1)
Stoich.:	AB5C21D22 (1)
Weight, g/mol:	407.173273
ΔH_f, kcal/mol:	-166.53
Dipole, Da:	3.78
IP(EA), eV:	-8.97(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(4-ethylphenyl)-1-oxoisoquinoline-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)C(=O)OCC(=O)OCC

DOS

IR

Vibrations