Geometry & MOs

Info

ID:

329046

PubChem CID:

126730762

Reduced:

O4N12C17H28 (1)

Stoich.:

A4B12C17D28 (1)

Weight, g/mol:

739.221338

ΔHf, kcal/mol:

-97.27

Dipole, Da:

2.93

IP(EA), eV:

 -9.59(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-[2-[[4-[2-[[4-(2-aminoethylamino)-6-(2-carboxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2-carboxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=NC(=NC(=N1)NCCNC2=NC(=NC(=N2)NCCN)NCCC(=O)O)NCCC(=O)O

DOS

IR

Vibrations