Geometry & MOs

Info

ID:	66452
PubChem CID:	46504597
Reduced:	ClO4N5H16C22 (1)
Stoich.:	AB4C5D16E22 (1)
Weight, g/mol:	437.069095
ΔH_f, kcal/mol:	-33.19
Dipole, Da:	5.02
IP(EA), eV:	-8.65(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chloro-4-fluorophenyl)-1-oxo-2-(pyrazine-2-carbonylamino)isoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)C2=CN(C(=O)C3=CC=CC=C32)NC(=O)C4=NC=CN=C4

DOS

IR

Vibrations