Geometry & MOs

Info

ID:	32383
PubChem CID:	7740538
Reduced:	OSN3C18H26 (1)
Stoich.:	ABC3D18E26 (1)
Weight, g/mol:	391.044919
ΔH_f, kcal/mol:	2.4
Dipole, Da:	6.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753956
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)CC[NH+]3CCCCC3

DOS

IR

Vibrations