Geometry & MOs

Info

ID:

447794

PubChem CID:

135285829

Reduced:

ClN2O4C38H41 (1)

Stoich.:

AB2C4D38E41 (1)

Weight, g/mol:

749.4204

ΔHf, kcal/mol:

-130.22

Dipole, Da:

2.93

IP(EA), eV:

 -8.68(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)C(C(=O)O)OC(C)(C)C)C2=CC3=C(C=C2)OCCC3)C4=CC5=C(CN(CC5)CC6=CC=CC=C6Cl)C=C4

DOS

IR

Vibrations