Geometry & MOs

Info

ID:	189018
PubChem CID:	77803786
Reduced:	SO5N6C21H32 (1)
Stoich.:	AB5C6D21E32 (1)
Weight, g/mol:	435.139448
ΔH_f, kcal/mol:	-194.53
Dipole, Da:	6.57
IP(EA), eV:	-8.47(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-fluoro-N-[(3-fluorophenyl)-hydroxymethyl]-3-methyl-2-(2-methylpyridin-3-yl)-1-oxoisoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

C1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCCC3

DOS

IR

Vibrations