Geometry & MOs

Info

ID:

149964

PubChem CID:

53789647

Reduced:

NSH5O5C10 (2)

Stoich.:

ABC5D5E10 (2)

Weight, g/mol:

470.0038

ΔHf, kcal/mol:

-151.6

Dipole, Da:

10.15

IP(EA), eV:

 -10.7(-2.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)C=C(C2=O)S(=O)(=O)O[N+](=[N-])OS(=O)(=O)C3=CC(=O)C4=CC=CC=C4C3=O

DOS

IR

Vibrations