Geometry & MOs

Info

ID:	359459
PubChem CID:	127298733
Reduced:	ON5C12H21 (1)
Stoich.:	AB5C12D21 (1)
Weight, g/mol:	351.169525
ΔH_f, kcal/mol:	-8.81
Dipole, Da:	7.28
IP(EA), eV:	-9.09(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CCN1C=NN=C1C2CCN(CC2)C(=O)N(C)C

DOS

IR

Vibrations