Geometry & MOs

Info

ID:	45631
PubChem CID:	10515858
Reduced:	ClON3C13H16 (1)
Stoich.:	ABC3D13E16 (1)
Weight, g/mol:	266.092992
ΔH_f, kcal/mol:	-42.55
Dipole, Da:	5.21
IP(EA), eV:	-9.64(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,6S,7S,8R,12S)-3,3,5,5-tetrafluoro-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane

Drug info:

PubChemData

Smile

CNC(=O)[C@H](CC1=NC2=CC=CC=C2C=C1)[NH3+].[Cl-]

DOS

IR

Vibrations