Geometry & MOs

Info

ID:

427318

PubChem CID:

135157028

Reduced:

ClSO3N4C22H31 (1)

Stoich.:

ABC3D4E22F31 (1)

Weight, g/mol:

820.309973

ΔHf, kcal/mol:

-143.91

Dipole, Da:

7.94

IP(EA), eV:

 -9.41(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@H]3C[C@@H](CN3C(=O)C(C(C)(C)C)N)O.Cl

DOS

IR

Vibrations