Geometry & MOs

Info

ID:	300230
PubChem CID:	121269891
Reduced:	N2O6H18C23 (1)
Stoich.:	A2B6C18D23 (1)
Weight, g/mol:	418.116486
ΔH_f, kcal/mol:	-125.44
Dipole, Da:	8.03
IP(EA), eV:	-8.92(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[4-[5-[hydroxy(methoxycarbonyl)amino]-2-methoxypyridin-3-yl]phenyl]ethynyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=N1)NC(=O)OCO)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations