Geometry & MOs

Info

ID:	449067
PubChem CID:	135295726
Reduced:	S2N3H14C18 (1)
Stoich.:	A2B3C14D18 (1)
Weight, g/mol:	332.122144
ΔH_f, kcal/mol:	115.28
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914083
Charge, e:	1

Chem-info

IUPAC name:

(2Z)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-(1-methyl-3H-indol-2-ylidene)acetonitrile

Drug info:

PubChemData

Smile

CN\1C2=CC=CC=C2S/C1=C(\C#N)/C3=[N+](C4=CC=CC=C4S3)C

DOS

IR

Vibrations