Geometry & MOs

Info

ID:	429545
PubChem CID:	135169594
Reduced:	F3N3O3H14C16 (1)
Stoich.:	A3B3C3D14E16 (1)
Weight, g/mol:	366.106551
ΔH_f, kcal/mol:	-160.3
Dipole, Da:	3.02
IP(EA), eV:	-8.58(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=C1)C2=CC=CC3=CN(CC=C32)O)C(F)(F)F

DOS

IR

Vibrations