Geometry & MOs

Info

ID:

193136

PubChem CID:

78349901

Reduced:

SO5N6C14H24 (1)

Stoich.:

AB5C6D14E24 (1)

Weight, g/mol:

656.270228

ΔHf, kcal/mol:

-167.41

Dipole, Da:

3.74

IP(EA), eV:

 -8.13(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[[3-(2-carboxyethyl)-4-methyl-5-[[4-methyl-5-oxo-3-(1-sulfanylethyl)-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[3-methyl-5-oxo-4-(1-sulfanylethyl)-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid

Drug info:

PubChemData

Smile

C1NC2=C(N1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)NC=NC2N

DOS

IR

Vibrations