Geometry & MOs

Info

ID:	425157
PubChem CID:	135125351
Reduced:	N2O5H28C31 (1)
Stoich.:	A2B5C28D31 (1)
Weight, g/mol:	508.199822
ΔH_f, kcal/mol:	-77.51
Dipole, Da:	4.72
IP(EA), eV:	-9.17(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[(1R)-5-cyano-4-[6-(oxolan-3-yloxy)pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

Drug info:

PubChemData

Smile

CC#CC(CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C2C=CC(=C3C4=CN=C(C=C4)O[C@@H]5CCOC5)C#N

DOS

IR

Vibrations