Geometry & MOs

Info

ID:	300229
PubChem CID:	121269889
Reduced:	FNOH5C6 (2)
Stoich.:	ABCD5E6 (2)
Weight, g/mol:	418.116486
ΔH_f, kcal/mol:	-92.35
Dipole, Da:	1.34
IP(EA), eV:	-8.86(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[4-[5-(hydroxymethoxycarbonylamino)-2-methoxypyridin-3-yl]phenyl]ethynyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=N1)NO)C2=C(C=C(C=C2)F)F

DOS

IR

Vibrations