Geometry & MOs

Info

ID:

231149

PubChem CID:

87572773

Reduced:

FNO5C12H16 (2)

Stoich.:

ABC5D12E16 (2)

Weight, g/mol:

514.129789

ΔHf, kcal/mol:

-480.67

Dipole, Da:

1.75

IP(EA), eV:

 -8.85(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@](O1)(O)OC2=NN(C(=C2CC3=CC(=C(C(=C3)F)OC)F)C)C(C)C)O)O)O

DOS

IR

Vibrations