Geometry & MOs

Info

ID:	166864
PubChem CID:	74745430
Reduced:	ClF3N3O3C21H22 (1)
Stoich.:	AB3C3D3E21F22 (1)
Weight, g/mol:	424.149501
ΔH_f, kcal/mol:	-239.14
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921279
Charge, e:	1

Chem-info

IUPAC name:

2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)NCC2COC3=CC=CC=C3O2)C4=C(C=C(C=[NH+]4)C(F)(F)F)Cl

DOS

IR

Vibrations