Geometry & MOs

Info

ID:	44110
PubChem CID:	10500716
Reduced:	N2O4C23H24 (1)
Stoich.:	A2B4C23D24 (1)
Weight, g/mol:	392.173607
ΔH_f, kcal/mol:	-119.92
Dipole, Da:	6.58
IP(EA), eV:	-9.49(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[6-[(4-cyanophenyl)methoxy]-3-oxo-1,4-dihydroisoquinolin-2-yl]acetate

Drug info:

PubChemData

Smile

CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)CC

DOS

IR

Vibrations