Geometry & MOs

Info

ID:	89844
PubChem CID:	49964995
Reduced:	NO10C27H27 (1)
Stoich.:	AB10C27D27 (1)
Weight, g/mol:	347.072848
ΔH_f, kcal/mol:	-278.55
Dipole, Da:	4.97
IP(EA), eV:	-8.4(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-cyano-6-pyridin-4-ylpyridin-2-yl)sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CC(=O)N1C/C(=C\C2=CC(=C3OCOC3=C2OC)OC)/C(=O)/C(=C/C4=CC(=C5OCOC5=C4OC)OC)/C1

DOS

IR

Vibrations