Geometry & MOs

Info

ID:	413428
PubChem CID:	135086377
Reduced:	NO5C22H27 (1)
Stoich.:	AB5C22D27 (1)
Weight, g/mol:	295.0667
ΔH_f, kcal/mol:	-125.4
Dipole, Da:	4.48
IP(EA), eV:	-8.45(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(2-phenylethynyl)-2H-1,3-benzothiazole-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(N(C=C1)C(=O)OC)C#CC2=CC(=C(C(=C2)OC)OC)OC

DOS

IR

Vibrations