Geometry & MOs

Info

ID:

80880

PubChem CID:

49846722

Reduced:

SCl2F2N5O6C46H49 (1)

Stoich.:

AB2C2D5E6F46G49 (1)

Weight, g/mol:

940.35156

ΔHf, kcal/mol:

-286.66

Dipole, Da:

9.55

IP(EA), eV:

 -8.87(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-chloro-4-[(4-morpholin-4-ylcyclohexyl)methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Drug info:

PubChemData

Smile

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CC3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(N=C5)OCC6(CCC(CC6)(F)F)O)Cl)OC7=CN=C8C(=C7)C=CN8)C

DOS

IR

Vibrations