Geometry & MOs

Info

ID:	32050
PubChem CID:	4254360
Reduced:	NF3O3H14C21 (1)
Stoich.:	AB3C3D14E21 (1)
Weight, g/mol:	400.047083
ΔH_f, kcal/mol:	-217.32
Dipole, Da:	7.06
IP(EA), eV:	-9.19(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2C3=C(C4=C(N3)C=CC(=C4)OC(F)(F)F)CC(=O)O

DOS

IR

Vibrations