Geometry & MOs

Info

ID:

84967

PubChem CID:

49871011

Reduced:

FO3N5C14H22 (1)

Stoich.:

AB3C5D14E22 (1)

Weight, g/mol:

697.128599

ΔHf, kcal/mol:

-131.18

Dipole, Da:

3.38

IP(EA), eV:

 -9.06(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(6-fluoropyridin-3-yl)methyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

Drug info:

PubChemData

Smile

C1COCCN1CNC2=NC(=O)N(C=C2F)CN3CCOCC3

DOS

IR

Vibrations