Geometry & MOs

Info

ID:	158001
PubChem CID:	56459390
Reduced:	OSCl2N3C19H23 (1)
Stoich.:	ABC2D3E19F23 (1)
Weight, g/mol:	427.166269
ΔH_f, kcal/mol:	-22.76
Dipole, Da:	1.93
IP(EA), eV:	-8.86(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-chloro-3-(methylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CN2CCC(CC2)C(=O)NCCC3=C(C(=CC=C3)Cl)Cl

DOS

IR

Vibrations