Geometry & MOs

Info

ID:	44405
PubChem CID:	10503396
Reduced:	N3O8C21H21 (1)
Stoich.:	A3B8C21D21 (1)
Weight, g/mol:	443.067488
ΔH_f, kcal/mol:	-139.18
Dipole, Da:	6.39
IP(EA), eV:	-9.58(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,8R)-4-(acetyloxymethyl)-7-oxo-8-[(2-oxochromene-3-carbonyl)amino]-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC(=NO4)COC)O

DOS

IR

Vibrations