Geometry & MOs

Info

ID:

185075

PubChem CID:

77251540

Reduced:

SO3N6C26H34 (1)

Stoich.:

AB3C6D26E34 (1)

Weight, g/mol:

883.342473

ΔHf, kcal/mol:

-45.84

Dipole, Da:

2.48

IP(EA), eV:

 -8.48(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[5-chloro-6-[(4-fluorooxan-4-yl)methylamino]pyridin-3-yl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

Drug info:

PubChemData

Smile

C1CS(CCN1CC2=NC(=CC=C2)C(=O)NC3CC(CC4C3CNN4)C5=C6C=CNC6=CC=C5)(O)O

DOS

IR

Vibrations