Geometry & MOs

Info

ID:	60880
PubChem CID:	26702815
Reduced:	N3O6H21C26 (1)
Stoich.:	A3B6C21D26 (1)
Weight, g/mol:	460.118985
ΔH_f, kcal/mol:	-86.67
Dipole, Da:	7.45
IP(EA), eV:	-8.72(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-chlorobenzoyl)amino]phenyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)N1C=CC2=CC=CC=C2[C@@H]1CC(=O)OC3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations