Geometry & MOs

Info

ID:

231026

PubChem CID:

87572479

Reduced:

OCl3F3N5C30H33 (1)

Stoich.:

AB3C3D5E30F33 (1)

Weight, g/mol:

641.170278

ΔHf, kcal/mol:

-201.81

Dipole, Da:

7.27

IP(EA), eV:

 -8.94(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride

Drug info:

PubChemData

Smile

CC(C)NC[C@H](C1=CC=C(C=C1)Cl)C(=O)N2CCN(CC2)C3=C4C=CNC4=NC=C3C5=CC(=CC=C5)C(F)(F)F.Cl.Cl

DOS

IR

Vibrations