Geometry & MOs

Info

ID:

159332

PubChem CID:

57269580

Reduced:

NSSi4O5C52H101 (1)

Stoich.:

ABC4D5E52F101 (1)

Weight, g/mol:

381.079962

ΔHf, kcal/mol:

-505.07

Dipole, Da:

3.79

IP(EA), eV:

 -8.54(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-methylbut-1-ynyl)-4-(2,2,2-trifluoroethyl)-6-(trifluoromethoxy)-1H-3,1-benzoxazin-2-one

Drug info:

PubChemData

Smile

CC1=NC(=CS1)C=C(C)[C@H](CC=C(C)CCC[C@H](C)[C@@H]([C@@H](C)C(=O)C2(CCC2)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C

DOS

IR

Vibrations