Geometry & MOs

Info

ID:

436960

PubChem CID:

135213348

Reduced:

SN9O10C45H77 (1)

Stoich.:

AB9C10D45E77 (1)

Weight, g/mol:

849.353433

ΔHf, kcal/mol:

-513.49

Dipole, Da:

8.85

IP(EA), eV:

 -8.62(-0.6)

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]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-[4-[2-(4-methyl-4-oxo-1,4lambda5-azaphosphinan-1-yl)ethylamino]-3-nitrophenyl]methanone

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)NC1CC2(CS/C=C\NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)CO)NC(=O)CNC(=O)C(NC1=O)CC(C)C

DOS

IR

Vibrations