Geometry & MOs

Info

ID:	44366
PubChem CID:	10503163
Reduced:	FSO2N4C23H23 (1)
Stoich.:	ABC2D4E23F23 (1)
Weight, g/mol:	439.1604
ΔH_f, kcal/mol:	5.85
Dipole, Da:	13.61
IP(EA), eV:	-7.84(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-(3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-yl)isoquinolin-2-ium

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C(C=C2C(=[N+]1C3=NN=C([N-]3)SC(C)C)C4=CC=C(C=C4)F)OC)OC

DOS

IR

Vibrations