Geometry & MOs

Info

ID:	229831
PubChem CID:	87569322
Reduced:	Cl2N2O3H18C19 (1)
Stoich.:	A2B2C3D18E19 (1)
Weight, g/mol:	528.162054
ΔH_f, kcal/mol:	-26.2
Dipole, Da:	5.67
IP(EA), eV:	-8.76(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetyl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CNC(=O)/C(=N\OC)/C1=CC=CC=C1COC2=CC=C(C=C2)C=C(Cl)Cl

DOS

IR

Vibrations