Geometry & MOs

Info

ID:

434916

PubChem CID:

135175992

Reduced:

FS2N6O10C58H59 (1)

Stoich.:

AB2C6D10E58F59 (1)

Weight, g/mol:

444.06488

ΔHf, kcal/mol:

-300.35

Dipole, Da:

3.14

IP(EA), eV:

 -9.01(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(6-bromonaphthalen-2-yl)-3,3-difluoro-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCOCCOCC#CC6=CC=CC7=C6C(=O)C(C7)CCC(C8=C(C=CC(=C8)F)O)C(=O)NC9=NC=CS9

DOS

IR

Vibrations