Geometry & MOs

Info

ID:

181895

PubChem CID:

76811112

Reduced:

Na2S2O7N13C39H39 (1)

Stoich.:

A2B2C7D13E39F39 (1)

Weight, g/mol:

420.207388

ΔHf, kcal/mol:

30.17

Dipole, Da:

86.45

IP(EA), eV:

 -5.62(-2.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)NCCO)OS(=O)[O-])OS(=O)[O-])NC7=CC=CC=C7.[Na+].[Na+]

DOS

IR

Vibrations