Geometry & MOs

Info

ID:	60882
PubChem CID:	26702820
Reduced:	ClN2O4H21C26 (1)
Stoich.:	AB2C4D21E26 (1)
Weight, g/mol:	426.157957
ΔH_f, kcal/mol:	-93.96
Dipole, Da:	3.47
IP(EA), eV:	-8.66(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzamidophenyl) 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=C(C=C4)Cl

DOS

IR

Vibrations