Geometry & MOs

Info

ID:	327615
PubChem CID:	126690525
Reduced:	NOC8H9 (2)
Stoich.:	ABC8D9 (2)
Weight, g/mol:	446.195405
ΔH_f, kcal/mol:	-20.35
Dipole, Da:	4.86
IP(EA), eV:	-8.54(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(E)-2-methylbut-2-enoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC(C)(C1=CC\2=C(C=C1)OCC3C(=CC=N3)/C2=C\N)O

DOS

IR

Vibrations