Geometry & MOs

Info

ID:

127422

PubChem CID:

51001584

Reduced:

O17H46C55 (1)

Stoich.:

A17B46C55 (1)

Weight, g/mol:

412.141452

ΔHf, kcal/mol:

-545.35

Dipole, Da:

6.87

IP(EA), eV:

 -9.33(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-N-[2-oxo-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]ethyl]benzamide

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)O)O)O

DOS

IR

Vibrations