Geometry & MOs

Info

ID:

185993

PubChem CID:

77375542

Reduced:

SN5O6C21H25 (1)

Stoich.:

AB5C6D21E25 (1)

Weight, g/mol:

559.094388

ΔHf, kcal/mol:

-185.02

Dipole, Da:

6.73

IP(EA), eV:

 -9.22(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

CCC(CC)(C1=CC=C(S1)C(=O)NC(CCC(=O)O)C(=O)O)C2=CN=C3C2C(=O)N=C(N3)N

DOS

IR

Vibrations