Geometry & MOs

Info

ID:	429488
PubChem CID:	135169537
Reduced:	SO3N7C22H25 (1)
Stoich.:	AB3C7D22E25 (1)
Weight, g/mol:	612.08945
ΔH_f, kcal/mol:	-4.89
Dipole, Da:	4.37
IP(EA), eV:	-8.37(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-aminobutyl)-3-cyano-5-[[5-[fluoro(iodo)methyl]-1-isoquinolin-4-ylpyrazole-4-carbonyl]amino]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

COC1=C2C(=CC(=C1)OCC3=NC(=NC=C3)NC4=CNN=C4)SC(=N2)NC5CCCC[C@@H]5O

DOS

IR

Vibrations