Geometry & MOs

Info

ID:

310039

PubChem CID:

126573102

Reduced:

F3N3O4C38H48 (1)

Stoich.:

A3B3C4D38E48 (1)

Weight, g/mol:

615.383621

ΔHf, kcal/mol:

-312.47

Dipole, Da:

11.07

IP(EA), eV:

 -8.54(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)CC5=CC(=CC(=C5)OC)C(F)(F)F)C=C3

DOS

IR

Vibrations