Geometry & MOs

Info

ID:	250516
PubChem CID:	103097239
Reduced:	OSN2C16H16 (1)
Stoich.:	ABC2D16E16 (1)
Weight, g/mol:	282.11907
ΔH_f, kcal/mol:	26.26
Dipole, Da:	4.51
IP(EA), eV:	-8.63(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)-2-methylpropanenitrile

Drug info:

PubChemData

Smile

CC(C)(C#N)C1=NC2=C(S1)CCC3=C2C=C(C=C3)OC

DOS

IR

Vibrations