Geometry & MOs

Info

ID:

327340

PubChem CID:

126689586

Reduced:

ClN3O3C14H14 (1)

Stoich.:

AB3C3D14E14 (1)

Weight, g/mol:

582.250556

ΔHf, kcal/mol:

-28.35

Dipole, Da:

7.26

IP(EA), eV:

 -9.98(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 8-[[(1S,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)/C(=C/C1=CN=C(C=C1C(=O)C=[N+]=N)Cl)/C(=O)[O-]

DOS

IR

Vibrations