Geometry & MOs

Info

ID:

80879

PubChem CID:

49846721

Reduced:

ClS2F3N6O7C43H46 (1)

Stoich.:

AB2C3D6E7F43G46 (1)

Weight, g/mol:

907.274867

ΔHf, kcal/mol:

-341.17

Dipole, Da:

12.19

IP(EA), eV:

 -8.62(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-chloro-6-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]pyridin-3-yl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-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)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCCOC)S(=O)(=O)C(F)(F)F)OC6=CN=C7C(=C6)C=CN7)C

DOS

IR

Vibrations