Geometry & MOs

Info

ID:

43281

PubChem CID:

10320668

Reduced:

NO4C27H31 (1)

Stoich.:

AB4C27D31 (1)

Weight, g/mol:

433.247775

ΔHf, kcal/mol:

-93.75

Dipole, Da:

4.8

IP(EA), eV:

 -9.23(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(7S,9aS)-7-[[5-(azetidin-1-ylmethyl)pyridin-2-yl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H](N2)CO)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations