Geometry & MOs

Info

ID:	391529
PubChem CID:	135006328
Reduced:	NO5C20H27 (1)
Stoich.:	AB5C20D27 (1)
Weight, g/mol:	224.084872
ΔH_f, kcal/mol:	-140.44
Dipole, Da:	3.6
IP(EA), eV:	-9.99(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]oxan-4-one

Drug info:

PubChemData

Smile

C1CCC(CC1)[C@@H]([C@@H](CCCCOC(=O)C2=CC=CC=C2)C=O)[N+](=O)[O-]

DOS

IR

Vibrations