Geometry & MOs

Info

ID:

327466

PubChem CID:

126689995

Reduced:

FION5C23H29 (1)

Stoich.:

ABCD5E23F29 (1)

Weight, g/mol:

554.25723

ΔHf, kcal/mol:

-9.94

Dipole, Da:

5.45

IP(EA), eV:

 -8.07(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)ethoxy]-4-(methylideneamino)phenyl]-4-(dimethylamino)but-2-enamide

Drug info:

PubChemData

Smile

CN1CCC2(C1)CC2COC3=C(C=C4C(NCNC4=C3)NC5=CC(=C(C=C5)F)CI)N

DOS

IR

Vibrations