Geometry & MOs

Info

ID:

80878

PubChem CID:

49846717

Reduced:

ClOSF2N5H18C20 (1)

Stoich.:

ABCD2E5F18G20 (1)

Weight, g/mol:

914.251002

ΔHf, kcal/mol:

-28.89

Dipole, Da:

4.06

IP(EA), eV:

 -8.64(-1.0)

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-(2-methoxyethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)NCCC2=CN(C=N2)CC(F)F)C#CC3=CC=CC=C3Cl

DOS

IR

Vibrations