Geometry & MOs

Info

ID:

218793

PubChem CID:

85089978

Reduced:

NSO7C27H27 (1)

Stoich.:

ABC7D27E27 (1)

Weight, g/mol:

509.243833

ΔHf, kcal/mol:

-225.49

Dipole, Da:

2.81

IP(EA), eV:

 -9.46(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

Drug info:

PubChemData

Smile

CS(=O)(=O)OCCC1(C(=O)OC(N1C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations