Geometry & MOs

Info

ID:	85569
PubChem CID:	49876989
Reduced:	FNCl2C23H23 (1)
Stoich.:	ABC2D23E23 (1)
Weight, g/mol:	394.103238
ΔH_f, kcal/mol:	-27.22
Dipole, Da:	3.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.001745
Charge, e:	-1

Chem-info

IUPAC name:

10-(2,5-dimethylfuran-3-yl)-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;chloride

Drug info:

PubChemData

Smile

CC(C)(C)C1CCC2=NC3=C(C=C(C=C3)Cl)C(=C2C1)C4=CC=CC=C4F.[Cl-]

DOS

IR

Vibrations