Geometry & MOs

Info

ID:	158002
PubChem CID:	56459391
Reduced:	ClN3O3C23H26 (1)
Stoich.:	AB3C3D23E26 (1)
Weight, g/mol:	417.205242
ΔH_f, kcal/mol:	-114.12
Dipole, Da:	9.83
IP(EA), eV:	-8.88(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC3=CC(=C(C=C3)Cl)C(=O)NC

DOS

IR

Vibrations