Geometry & MOs

Info

ID:	67184
PubChem CID:	46506019
Reduced:	ClSN2O3C21H23 (1)
Stoich.:	ABC2D3E21F23 (1)
Weight, g/mol:	400.17467
ΔH_f, kcal/mol:	-74.12
Dipole, Da:	2.88
IP(EA), eV:	-9.14(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(CCNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(S3)Cl)OCC

DOS

IR

Vibrations