Geometry & MOs

Info

ID:

314910

PubChem CID:

126623957

Reduced:

BrFO4N6H18C20 (1)

Stoich.:

ABC4D6E18F20 (1)

Weight, g/mol:

582.250315

ΔHf, kcal/mol:

-104.66

Dipole, Da:

4.78

IP(EA), eV:

 -9.41(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[(2S)-5-fluoro-2-[(6-methylpyridin-2-yl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indole-3-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](CN([C@@H]1C(=O)NC2=NC(=CC=C2)Br)C(=O)CN3C(=CC(=N3)C(=O)N)C4=CC=CO4)F

DOS

IR

Vibrations