Geometry & MOs

Info

ID:	363066
PubChem CID:	127310097
Reduced:	O3N5C20H33 (1)
Stoich.:	A3B5C20D33 (1)
Weight, g/mol:	381.18009
ΔH_f, kcal/mol:	-104.2
Dipole, Da:	3.87
IP(EA), eV:	-8.98(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CCC1=NOC(=N1)C(C)N2CCN(CC2)C(=O)C(C)NC(=O)C3CCCCC3

DOS

IR

Vibrations