Geometry & MOs

Info

ID:	394963
PubChem CID:	135024293
Reduced:	FN3O6C17H20 (1)
Stoich.:	AB3C6D17E20 (1)
Weight, g/mol:	302.115424
ΔH_f, kcal/mol:	-210.09
Dipole, Da:	3.24
IP(EA), eV:	-9.72(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,6S,8R,9R)-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-one

Drug info:

PubChemData

Smile

CC(=O)OCC1[C@H](C(C([C@@H](O1)OC(=O)C)N=[N+]=[N-])F)OCC2=CC=CC=C2

DOS

IR

Vibrations