Geometry & MOs

Info

ID:	32920
PubChem CID:	7849478
Reduced:	NSO5C20H23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	401.129694
ΔH_f, kcal/mol:	-176.13
Dipole, Da:	6.81
IP(EA), eV:	-9.63(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O[C@H](C)C(=O)N(C)CC2=CC=CC=C2

DOS

IR

Vibrations