Geometry & MOs

Info

ID:

88741

PubChem CID:

49956451

Reduced:

ClFN3O3C26H28 (1)

Stoich.:

ABC3D3E26F28 (1)

Weight, g/mol:

312.07375

ΔHf, kcal/mol:

-57.0

Dipole, Da:

1.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758992

Charge, e:

 -1

Chem-info

IUPAC name:

N-[(4-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)COC3=C(C=C(C=C3)CNCCC4=CC=C(C=C4)F)OC)N(C1=O)C.[Cl-]

DOS

IR

Vibrations