Geometry & MOs

Info

ID:

125444

PubChem CID:

50924508

Reduced:

NSO4C28H33 (1)

Stoich.:

ABC4D28E33 (1)

Weight, g/mol:

783.465888

ΔHf, kcal/mol:

-88.76

Dipole, Da:

8.16

IP(EA), eV:

 -8.76(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetate;tetrabutylazanium

Drug info:

PubChemData

Smile

CCN1C[C@H]([C@H]([C@H](C1)S(=O)(=O)C2=CC=C(C=C2)C)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations