Geometry & MOs

Info

ID:

164996

PubChem CID:

74481447

Reduced:

ClN3O3H17C21 (1)

Stoich.:

AB3C3D17E21 (1)

Weight, g/mol:

446.108248

ΔHf, kcal/mol:

47.36

Dipole, Da:

27.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.015136

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[[9-methyl-2-(2-methylpropylamino)-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)N2C3=NC(=O)CC(C3=C(N2)C)C4=CC=C(C=C4)C(=O)[O-]

DOS

IR

Vibrations