Geometry & MOs

Info

ID:	174652
PubChem CID:	75801430
Reduced:	ClN2O7H21C22 (1)
Stoich.:	AB2C7D21E22 (1)
Weight, g/mol:	398.22438
ΔH_f, kcal/mol:	-193.3
Dipole, Da:	12.28
IP(EA), eV:	-8.17(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-fluoro-N-[3-methyl-1-oxo-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylamino]butan-2-yl]benzamide

Drug info:

PubChemData

Smile

CC1=C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C14)Cl)O)O)O)[O-])C(=O)N)[NH+](C)C

DOS

IR

Vibrations