Geometry & MOs

Info

ID:

344

PubChem CID:

2623

Reduced:

S2O5N6C19H25 (1)

Stoich.:

A2B5C6D19E25 (1)

Weight, g/mol:

481.132785

ΔHf, kcal/mol:

-75.44

Dipole, Da:

10.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756355

Charge, e:

 1

Chem-info

IUPAC name:

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O

DOS

IR

Vibrations