Geometry & MOs

Info

ID:	146973
PubChem CID:	53776849
Reduced:	O3F4N4H22C26 (1)
Stoich.:	A3B4C4D22E26 (1)
Weight, g/mol:	347.130363
ΔH_f, kcal/mol:	-176.38
Dipole, Da:	1.96
IP(EA), eV:	-8.68(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (6S)-7-amino-8-oxo-3-(pyridin-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CN(C1=NC=C(C=C1)C(CC2=CC=[N+](C=C2)[O-])C3=CC(=C(C=C3)OC(F)F)OC(F)F)C4=CC=CC=N4

DOS

IR

Vibrations