Geometry & MOs

Info

ID:	162184
PubChem CID:	57393871
Reduced:	BrN2O2H16C21 (1)
Stoich.:	AB2C2D16E21 (1)
Weight, g/mol:	373.182398
ΔH_f, kcal/mol:	-2.9
Dipole, Da:	1.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.401187
Charge, e:	0

Chem-info

IUPAC name:

N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

Drug info:

PubChemData

Smile

CC(=O)C[C@@]1(C2=C(C=C(C=C2)Br)[N+]3=C1C4=C(C=C3)C5=CC=CC=C5N4)O

DOS

IR

Vibrations