Geometry & MOs

Info

ID:

188029

PubChem CID:

77655665

Reduced:

O4N5C29H31 (1)

Stoich.:

A4B5C29D31 (1)

Weight, g/mol:

456.205834

ΔHf, kcal/mol:

-47.55

Dipole, Da:

8.42

IP(EA), eV:

 -8.17(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]propyl]amino]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC2=NC=NC3=C2C(=CC=C3)OCC4CC(CN4)C(=O)COC)OCC5=CC=CC=N5

DOS

IR

Vibrations