Geometry & MOs

Info

ID:	66447
PubChem CID:	46504589
Reduced:	ClO3N5H14C21 (1)
Stoich.:	AB3C5D14E21 (1)
Weight, g/mol:	453.104874
ΔH_f, kcal/mol:	4.29
Dipole, Da:	5.5
IP(EA), eV:	-9.12(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-oxo-2-(pyrazine-2-carbonylamino)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations