Geometry & MOs

Info

ID:	350
PubChem CID:	2631
Reduced:	S2N5O7C16H16 (1)
Stoich.:	A2B5C7D16E16 (1)
Weight, g/mol:	454.049115
ΔH_f, kcal/mol:	-136.29
Dipole, Da:	4.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.920309
Charge, e:	-1

Chem-info

IUPAC name:

3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-]

DOS

IR

Vibrations