Geometry & MOs

Info

ID:

84968

PubChem CID:

49871012

Reduced:

ClSO3F4N7H24C32 (1)

Stoich.:

ABC3D4E7F24G32 (1)

Weight, g/mol:

446.112779

ΔHf, kcal/mol:

-150.96

Dipole, Da:

11.77

IP(EA), eV:

 -9.36(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[(6-fluoropyridin-3-yl)methyl]-2-hydroxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(F)(F)F)C2=C([N+](=C3C=CC=CN3C2=O)CC4=CN=C(C=C4)F)[O-].C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl

DOS

IR

Vibrations