Geometry & MOs

Info

ID:	148026
PubChem CID:	53787688
Reduced:	N2O3H15C18 (1)
Stoich.:	A2B3C15D18 (1)
Weight, g/mol:	349.055484
ΔH_f, kcal/mol:	-47.36
Dipole, Da:	11.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.939242
Charge, e:	0

Chem-info

IUPAC name:

(6S)-7-amino-8-oxo-4-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C=CC2=CC(=O)[N+]3=C(N2)C=CC(=C3)C(=O)O

DOS

IR

Vibrations