Geometry & MOs

Info

ID:

222965

PubChem CID:

85333544

Reduced:

Cl2F3S3O6N7H21C25 (1)

Stoich.:

A2B3C3D6E7F21G25 (1)

Weight, g/mol:

624.011596

ΔHf, kcal/mol:

-241.17

Dipole, Da:

14.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.976470

Charge, e:

 1

Chem-info

IUPAC name:

7-[[2-(2,6-dichloropyridin-4-yl)sulfanylacetyl]amino]-3-[3-[(1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=N[N+]2=C1C=CN=C2SCC=CC3=C(N4C(C(C4=O)NC(=O)CSC5=CC(=NC(=C5)Cl)Cl)SC3)C(=O)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations