Geometry & MOs

Info

ID:	61225
PubChem CID:	26707226
Reduced:	ClN3O3C24H26 (1)
Stoich.:	AB3C3D24E26 (1)
Weight, g/mol:	439.166269
ΔH_f, kcal/mol:	-100.55
Dipole, Da:	5.38
IP(EA), eV:	-8.77(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide

Drug info:

PubChemData

Smile

CCN(CC(=O)NCC1=CC=C(C=C1)Cl)C(=O)C[C@H]2C3=CC=CC=C3C=CN2C(=O)C

DOS

IR

Vibrations