Geometry & MOs

Info

ID:

162113

PubChem CID:

57393652

Reduced:

F3N5C15H16 (1)

Stoich.:

A3B5C15D16 (1)

Weight, g/mol:

807.306862

ΔHf, kcal/mol:

-55.16

Dipole, Da:

12.2

IP(EA), eV:

 -8.61(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S,6R,8aR)-1-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-ylpyridin-2-yl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

Drug info:

PubChemData

Smile

CN1C[C@@H]2CN(C[C@@H]2C1)/C(=C/3\N=C4C=C(C(=C(C4=N3)F)F)F)/N

DOS

IR

Vibrations