Geometry & MOs

Info

ID:	190720
PubChem CID:	78047013
Reduced:	O2N6H24C29 (1)
Stoich.:	A2B6C24D29 (1)
Weight, g/mol:	414.160437
ΔH_f, kcal/mol:	86.58
Dipole, Da:	5.45
IP(EA), eV:	-9.03(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-4-[1-[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC(C1=CC2=C(C(=CC=C2)C3=NC=C(C=C3)OC)C(=O)C1C4=CC=CC=C4)NC5=NC(=NC=C5C#N)N

DOS

IR

Vibrations