Geometry & MOs

Info

ID:

298836

PubChem CID:

117660665

Reduced:

N4O6C39H44 (1)

Stoich.:

A4B6C39D44 (1)

Weight, g/mol:

465.244999

ΔHf, kcal/mol:

-137.2

Dipole, Da:

4.8

IP(EA), eV:

 -8.74(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S)-1-[4-[6-(dimethylamino)-5-methylpyridin-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC)C(C2=CC=CC=C2)NC(=O)CC3=CC4=C(C=C3)OC(=C4)C(C5=C(ON=C5C)C)N6CC(C6)NC(=O)OC(C)(C)C

DOS

IR

Vibrations