Geometry & MOs

Info

ID:

390878

PubChem CID:

135001423

Reduced:

N4O10C35H46 (1)

Stoich.:

A4B10C35D46 (1)

Weight, g/mol:

867.318096

ΔHf, kcal/mol:

-350.11

Dipole, Da:

6.6

IP(EA), eV:

 -8.88(-1.06)

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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yloxy)benzamide

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](C(=O)O)NC(=O)O[C@@H]1CC1CCCC#CC2=NC3=C(C=C(C=C3)OC)N=C2O[C@@H]4C[C@H](N(C4)C(=O)OC(C)(C)C)C(=O)OC

DOS

IR

Vibrations