Geometry & MOs

Info

ID:	52482
PubChem CID:	12015359
Reduced:	SO2C19H20 (1)
Stoich.:	AB2C19D20 (1)
Weight, g/mol:	319.157229
ΔH_f, kcal/mol:	-20.86
Dipole, Da:	1.21
IP(EA), eV:	-9.3(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-4-hydroxy-2-methyl-4-phenylbut-1-enyl]-2-methylisoquinolin-1-one

Drug info:

PubChemData

Smile

C=C(CC(C1=CC=CS1)O)/C=C/2\CCOCC3=CC=CC=C23

DOS

IR

Vibrations