Geometry & MOs

Info

ID:	449796
PubChem CID:	135301563
Reduced:	NH11C13 (1)
Stoich.:	AB11C13 (1)
Weight, g/mol:	198.050379
ΔH_f, kcal/mol:	156.27
Dipole, Da:	2.33
IP(EA), eV:	-8.29(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2=C3CCC3=C2C4=C1C=CC=N4

DOS

IR

Vibrations