Geometry & MOs

Info

ID:	128320
PubChem CID:	51039057
Reduced:	ClO2N4C12H13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	261.976775
ΔH_f, kcal/mol:	-49.8
Dipole, Da:	7.65
IP(EA), eV:	-9.09(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile

Drug info:

PubChemData

Smile

CN1CCC(=O)N=C1NC(=O)NC2=CC(=CC=C2)Cl

DOS

IR

Vibrations