Geometry & MOs

Info

ID:	228340
PubChem CID:	87564008
Reduced:	ClNS2O3H8C12 (1)
Stoich.:	ABC2D3E8F12 (1)
Weight, g/mol:	341.105193
ΔH_f, kcal/mol:	2.82
Dipole, Da:	7.79
IP(EA), eV:	-8.71(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)SC2=C(C=C(S2)CC=O)[N+](=O)[O-]

DOS

IR

Vibrations