Geometry & MOs

Info

ID:

80826

PubChem CID:

49846380

Reduced:

ClSN7O7C49H56 (1)

Stoich.:

ABC7D7E49F56 (1)

Weight, g/mol:

929.290437

ΔHf, kcal/mol:

-128.64

Dipole, Da:

13.5

IP(EA), eV:

 -8.7(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]pyridin-3-yl]sulfonyl-4-[4-[[7-(4-chlorophenyl)spiro[2.5]oct-6-en-6-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Drug info:

PubChemData

Smile

COC1CCC(CC1)CNC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=C(C=C(C=C3)N4CCN(CC4)CC5=C(CCC6(C5)CCCC6)C7=CC=C(C=C7)Cl)OC8=CN=C9C(=C8)C=CN9)[N+](=O)[O-]

DOS

IR

Vibrations