Geometry & MOs

Info

ID:	284834
PubChem CID:	104075181
Reduced:	NO3H13C16 (1)
Stoich.:	AB3C13D16 (1)
Weight, g/mol:	310.023455
ΔH_f, kcal/mol:	-40.97
Dipole, Da:	2.62
IP(EA), eV:	-9.83(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-acetyl-3-(1,3-benzothiazol-2-ylsulfanyl)benzonitrile

Drug info:

PubChemData

Smile

CC(=O)C1=C(C=C(C=C1)C#N)OC2=CC=CC=C2CO

DOS

IR

Vibrations