Geometry & MOs

Info

ID:	227588
PubChem CID:	87562048
Reduced:	BrNSO3H12C13 (1)
Stoich.:	ABCD3E12F13 (1)
Weight, g/mol:	341.105193
ΔH_f, kcal/mol:	-68.26
Dipole, Da:	3.59
IP(EA), eV:	-8.92(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=NC(=C1OC)Br)C2=CC=CS2

DOS

IR

Vibrations