Geometry & MOs

Info

ID:

80812

PubChem CID:

49846175

Reduced:

FO6C40H61 (1)

Stoich.:

AB6C40D61 (1)

Weight, g/mol:

457.133768

ΔHf, kcal/mol:

-363.27

Dipole, Da:

7.04

IP(EA), eV:

 -9.61(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

sodium;4-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxybutanoate

Drug info:

PubChemData

Smile

CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1C[C@]2([C@@H](C[C@@H]([C@@]2(C(=O)CO)O)C)[C@H]3[C@]1([C@]4(C=CC(=O)C=C4CC3)C)F)C

DOS

IR

Vibrations