Geometry & MOs

Info

ID:

427192

PubChem CID:

135156004

Reduced:

ClO5N6C37H39 (1)

Stoich.:

AB5C6D37E39 (1)

Weight, g/mol:

731.287447

ΔHf, kcal/mol:

-57.45

Dipole, Da:

8.4

IP(EA), eV:

 -8.66(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[[4-[[3-[2-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=CC3=C(C=C2)OC(=N3)N4CCN(CC4)C)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CNC(CO)CO)Cl

DOS

IR

Vibrations