Geometry & MOs

Info

ID:	61224
PubChem CID:	26707225
Reduced:	ClSO3N4C20H21 (1)
Stoich.:	ABC3D4E20F21 (1)
Weight, g/mol:	439.166269
ΔH_f, kcal/mol:	-87.64
Dipole, Da:	7.96
IP(EA), eV:	-9.26(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-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)C2=C(C3=C(S2)N=CN(C3=O)C)C

DOS

IR

Vibrations