Geometry & MOs

Info

ID:

147598

PubChem CID:

53787254

Reduced:

SO5N7C13H13 (1)

Stoich.:

AB5C7D13E13 (1)

Weight, g/mol:

510.119578

ΔHf, kcal/mol:

-36.57

Dipole, Da:

3.03

IP(EA), eV:

 -9.82(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NOC(=N1)CC(=O)NC2[C@H]3N(C2=O)C(=C(CS3)CN=[N+]=[N-])C(=O)O

DOS

IR

Vibrations