Geometry & MOs

Info

ID:	32923
PubChem CID:	7849486
Reduced:	NO3C11H11 (2)
Stoich.:	AB3C11D11 (2)
Weight, g/mol:	401.129694
ΔH_f, kcal/mol:	-124.75
Dipole, Da:	4.65
IP(EA), eV:	-8.84(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1/C=C/C(=O)OCC2=NN=C(O2)C3=CC(=C(C(=C3)OC)OC)OC

DOS

IR

Vibrations