Geometry & MOs

Info

ID:

80827

PubChem CID:

49846381

Reduced:

FSCl2O6N7C47H50 (1)

Stoich.:

ABC2D6E7F47G50 (1)

Weight, g/mol:

956.362187

ΔHf, kcal/mol:

-142.42

Dipole, Da:

6.31

IP(EA), eV:

 -8.93(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Drug info:

PubChemData

Smile

C1CC2(CC2)CC(=C1CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(N=C5)OCC6(CCN(CC6)C7COC7)F)Cl)OC8=CN=C9C(=C8)C=CN9)C1=CC=C(C=C1)Cl

DOS

IR

Vibrations