Geometry & MOs

Info

ID:

161560

PubChem CID:

57391998

Reduced:

N3O3C28H29 (1)

Stoich.:

A3B3C28D29 (1)

Weight, g/mol:

708.219856

ΔHf, kcal/mol:

-66.28

Dipole, Da:

4.5

IP(EA), eV:

 -8.45(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)N2CC3C4=C(CCN3C(=O)C2=O)C5=CC=CC=C5N4CC6=CC=CC=C6

DOS

IR

Vibrations