Geometry & MOs

Info

ID:

226628

PubChem CID:

87544468

Reduced:

ON2F3H13C20 (1)

Stoich.:

AB2C3D13E20 (1)

Weight, g/mol:

592.151587

ΔHf, kcal/mol:

-60.82

Dipole, Da:

5.59

IP(EA), eV:

 -9.04(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-[5-(3-fluoroisoquinolin-6-yl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)pyridin-3-yl]propyl]-1,3,4-thiadiazol-2-ylidene]carbamic acid

Drug info:

PubChemData

Smile

C#CC(C1=CN(C2=C1C=CC(=C2)C#N)CC3=CC=CC=C3)(C(F)(F)F)O

DOS

IR

Vibrations