Geometry & MOs

Info

ID:	365974
PubChem CID:	127319264
Reduced:	O2N4C21H24 (1)
Stoich.:	A2B4C21D24 (1)
Weight, g/mol:	322.142976
ΔH_f, kcal/mol:	9.28
Dipole, Da:	5.28
IP(EA), eV:	-9.35(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCC(C)C(=O)N1CCCC(C1)C2=NC(=NO2)C3=NC=CC4=CC=CC=C43

DOS

IR

Vibrations