Geometry & MOs

Info

ID:

80177

PubChem CID:

49833410

Reduced:

OSF3N9H36C38 (1)

Stoich.:

ABC3D9E36F38 (1)

Weight, g/mol:

437.161853

ΔHf, kcal/mol:

-5.7

Dipole, Da:

6.8

IP(EA), eV:

 -7.93(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[6-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]pyridin-3-yl]-4-[(5-chloropyridin-2-yl)methoxy]pyridin-2-one

Drug info:

PubChemData

Smile

CN(C)C1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=CC(=N3)C4=C(N=C5N4C=CS5)C6=CC7=C(C=C6)N=C(N7)CC8=CC=CC=C8C(F)(F)F)OC

DOS

IR

Vibrations