Geometry & MOs

Info

ID:

310042

PubChem CID:

126573115

Reduced:

F3N3O3C38H48 (1)

Stoich.:

A3B3C3D38E48 (1)

Weight, g/mol:

637.283798

ΔHf, kcal/mol:

-279.43

Dipole, Da:

4.74

IP(EA), eV:

 -8.56(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[5-[2-[(3,5-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(F)(F)F)CN2CCC3=C(C2)C=CC(=C3)C4=C(N=C(C(=C4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)C

DOS

IR

Vibrations