Geometry & MOs

Info

ID:	208587
PubChem CID:	80549476
Reduced:	N2O2C13H22 (1)
Stoich.:	A2B2C13D22 (1)
Weight, g/mol:	304.031791
ΔH_f, kcal/mol:	-71.19
Dipole, Da:	4.77
IP(EA), eV:	-9.41(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-cyanopyridin-4-yl)methylsulfinyl]-4-fluorobenzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)/C=C/CN(CCC#N)CC(C)C

DOS

IR

Vibrations