Geometry & MOs

Info

ID:

143634

PubChem CID:

53238667

Reduced:

SF2O3N4C18H18 (1)

Stoich.:

AB2C3D4E18F18 (1)

Weight, g/mol:

885.332032

ΔHf, kcal/mol:

-145.07

Dipole, Da:

4.06

IP(EA), eV:

 -9.44(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S,8R,8aR)-3-butan-2-yl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(=CNC2=NC=N1)C(=O)C3=C(C=CC(=C3F)NS(=O)(=O)CC(C)C)F

DOS

IR

Vibrations