Geometry & MOs

Info

ID:	413873
PubChem CID:	135086824
Reduced:	OSC13H14 (1)
Stoich.:	ABC13D14 (1)
Weight, g/mol:	285.045964
ΔH_f, kcal/mol:	57.78
Dipole, Da:	4.48
IP(EA), eV:	-8.43(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-(furan-2-yl)ethynyl]-2H-1,3-benzothiazole-3-carboxylate

Drug info:

PubChemData

Smile

C=CCS(=O)CCC#CC1=CC=CC=C1

DOS

IR

Vibrations