Geometry & MOs

Info

ID:	182980
PubChem CID:	76965746
Reduced:	ON2C31H40 (1)
Stoich.:	AB2C31D40 (1)
Weight, g/mol:	419.070655
ΔH_f, kcal/mol:	-2.24
Dipole, Da:	2.92
IP(EA), eV:	-8.22(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol;ethanesulfonate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)[C@@H](CCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)O

DOS

IR

Vibrations