Geometry & MOs

Info

ID:	64105
PubChem CID:	29196165
Reduced:	FSN3O5C21H26 (1)
Stoich.:	ABC3D5E21F26 (1)
Weight, g/mol:	434.106706
ΔH_f, kcal/mol:	-193.44
Dipole, Da:	4.03
IP(EA), eV:	-8.69(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCC(=O)NCCN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

DOS

IR

Vibrations