Geometry & MOs

Info

ID:	184628
PubChem CID:	77186220
Reduced:	SF3N3O5C24H28 (1)
Stoich.:	AB3C3D5E24F28 (1)
Weight, g/mol:	216.126263
ΔH_f, kcal/mol:	-322.19
Dipole, Da:	5.35
IP(EA), eV:	-8.75(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-aminopropan-2-yl)-3-methyl-4H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC(C)(COC1=C(C=C(C=C1)C2CNC(=O)C(N2)SC3=CC=C(C=C3)C(F)(F)F)OC)OC(=O)CN

DOS

IR

Vibrations