Geometry & MOs

Info

ID:

429667

PubChem CID:

135169717

Reduced:

NH9C10F10 (1)

Stoich.:

AB9C10D10 (1)

Weight, g/mol:

552.219569

ΔHf, kcal/mol:

-513.29

Dipole, Da:

3.77

IP(EA), eV:

 -11.29(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 1-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C1CCC(C1)/C(=C(/C(F)(F)F)\F)/N(C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations