Geometry & MOs

Info

ID:	127898
PubChem CID:	51021723
Reduced:	O6C19H22 (2)
Stoich.:	A6B19C22 (2)
Weight, g/mol:	354.032872
ΔH_f, kcal/mol:	-382.42
Dipole, Da:	8.06
IP(EA), eV:	-10.06(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione

Drug info:

PubChemData

Smile

CCCCC[C@@H]1C2C3C(OC=C4C3(C(O1)C5=C2C(=O)[C@@]6([C@H](C5=O)O6)C/C=C(\C)/C(=O)O)C(=O)[C@]7(C(C4=O)O7)C/C=C(\C)/C(=O)O)CCCCC

DOS

IR

Vibrations