Geometry & MOs

Info

ID:

314098

PubChem CID:

126620396

Reduced:

SN2O3C12H12 (1)

Stoich.:

AB2C3D12E12 (1)

Weight, g/mol:

573.121272

ΔHf, kcal/mol:

-54.26

Dipole, Da:

4.98

IP(EA), eV:

 -8.84(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-[2-[2-[[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methyl-1,2-oxazol-5-yl]methyl]morpholin-4-yl]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(NN=C1SCC(=O)O)C2=CC=CC=C2

DOS

IR

Vibrations