Geometry & MOs

Info

ID:	322319
PubChem CID:	126669725
Reduced:	F3N4O5C28H31 (1)
Stoich.:	A3B4C5D28E31 (1)
Weight, g/mol:	293.121592
ΔH_f, kcal/mol:	-295.23
Dipole, Da:	9.26
IP(EA), eV:	-8.42(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(3-ethyl-5-fluorophenyl)isoquinolin-3-yl]ethanone

Drug info:

PubChemData

Smile

CN(C)CCNC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2CNC(=O)NC3=C(C=CC(=C3)OC(F)(F)F)OC

DOS

IR

Vibrations