Geometry & MOs

Info

ID:

326009

PubChem CID:

126686015

Reduced:

ClN4O5C21H25 (1)

Stoich.:

AB4C5D21E25 (1)

Weight, g/mol:

412.17467

ΔHf, kcal/mol:

-204.3

Dipole, Da:

10.02

IP(EA), eV:

 -8.83(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[9-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-hydroxy-2-oxo-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

C1CC2CN(CC2NC1)C3=CC4=C(C=C3)C5=C(CCN4)C(=C(C(=O)N5)OC(=O)O)O.Cl

DOS

IR

Vibrations