Geometry & MOs

Info

ID:	139971
PubChem CID:	52623754
Reduced:	ClN2O2F3H16C17 (1)
Stoich.:	AB2C2D3E16F17 (1)
Weight, g/mol:	417.194496
ΔH_f, kcal/mol:	-202.72
Dipole, Da:	5.63
IP(EA), eV:	-9.53(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-chlorophenyl)methyl-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-propan-2-ylazanium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCCNC(=O)C2=CC(=C(N=C2)OCC(F)(F)F)Cl

DOS

IR

Vibrations