Geometry & MOs

Info

ID:

164997

PubChem CID:

74481531

Reduced:

SN2O2C10H11 (2)

Stoich.:

AB2C2D10E11 (2)

Weight, g/mol:

447.116073

ΔHf, kcal/mol:

-57.75

Dipole, Da:

14.13

IP(EA), eV:

 -8.21(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CCC(=O)[O-])NCC(C)C

DOS

IR

Vibrations