Geometry & MOs

Info

ID:

125445

PubChem CID:

50924600

Reduced:

F3O4N7C42H60 (1)

Stoich.:

A3B4C7D42E60 (1)

Weight, g/mol:

542.188938

ΔHf, kcal/mol:

-193.54

Dipole, Da:

32.7

IP(EA), eV:

 -7.91(-1.8)

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]acetic acid

Drug info:

PubChemData

Smile

CCCC[N+](CCCC)(CCCC)CCCC.C1C[C@@H](CN(C1)C[C@H](C2=CC=C(C=C2)C3=NOC(=N3)C4=C(N(N=C4)C5=CC=CC=N5)C(F)(F)F)O)CC(=O)[O-]

DOS

IR

Vibrations