Geometry & MOs

Info

ID:	128296
PubChem CID:	51037968
Reduced:	O2F3N4H19C20 (1)
Stoich.:	A2B3C4D19E20 (1)
Weight, g/mol:	452.115441
ΔH_f, kcal/mol:	-159.77
Dipole, Da:	7.77
IP(EA), eV:	-8.58(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[6-[(1-benzofuran-2-ylmethylamino)-pyridin-3-ylsulfonylmethyl]pyridin-2-yl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1=NC=CC(=C1)N2C(=CC(=N2)NC3=CC=CC(=C3)C(F)(F)F)CCC(=O)OC

DOS

IR

Vibrations