Geometry & MOs

Info

ID:	429744
PubChem CID:	135169795
Reduced:	OF4N9H13C22 (1)
Stoich.:	AB4C9D13E22 (1)
Weight, g/mol:	384.097129
ΔH_f, kcal/mol:	-2.31
Dipole, Da:	3.96
IP(EA), eV:	-8.64(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-(8-fluoro-2-methoxyisoquinolin-2-ium-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C1C=NN(N1)C2=C(C=C(C=N2)NC(=O)C3=C(N(N=C3)C4=CN=C(C5=CC=CC=C54)F)C(F)(F)F)C#N

DOS

IR

Vibrations