Geometry & MOs

Info

ID:	66453
PubChem CID:	46504598
Reduced:	ClFO3N5H13C21 (1)
Stoich.:	ABC3D5E13F21 (1)
Weight, g/mol:	449.169919
ΔH_f, kcal/mol:	-40.6
Dipole, Da:	4.39
IP(EA), eV:	-9.05(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[1-oxo-2-(pyrazine-2-carbonylamino)isoquinoline-4-carbonyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN(C2=O)NC(=O)C3=NC=CN=C3)C(=O)NC4=C(C=C(C=C4)F)Cl

DOS

IR

Vibrations