Geometry & MOs

Info

ID:	234460
PubChem CID:	92298478
Reduced:	O5C6H11 (2)
Stoich.:	A5B6C11 (2)
Weight, g/mol:	351.112701
ΔH_f, kcal/mol:	-458.08
Dipole, Da:	3.43
IP(EA), eV:	-10.22(0.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(4S,5S,6R)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):