Geometry & MOs

Info

ID:	195110
PubChem CID:	78635843
Reduced:	O3N4H22C23 (1)
Stoich.:	A3B4C22D23 (1)
Weight, g/mol:	400.127051
ΔH_f, kcal/mol:	-7.55
Dipole, Da:	6.63
IP(EA), eV:	-8.74(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-(2-methoxy-5-nitrophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC2=NC(=CC(=O)N12)COC(=O)C(=CC3=C(N(C(=C3)C)C4CC4)C)C#N

DOS

IR

Vibrations