Geometry & MOs

Info

ID:

445164

PubChem CID:

135264744

Reduced:

ON6H34C55 (1)

Stoich.:

AB6C34D55 (1)

Weight, g/mol:

371.190815

ΔHf, kcal/mol:

306.2

Dipole, Da:

2.23

IP(EA), eV:

 -8.05(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4aR,8aR)-6-benzyl-8-(difluoromethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridine

Drug info:

PubChemData

Smile

C/C=C\C1=C(N(C2=C1C=CC(=C2)C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=CC=CC=C6)C7=NC(=CC(=N7)C8=CC9=C(C=C8)OC1=C9C=C(C=C1)C#N)C1=CC=C(C=C1)C#N)C=C

DOS

IR

Vibrations