Geometry & MOs

Info

ID:	216205
PubChem CID:	85085890
Reduced:	OSN3C11H23 (1)
Stoich.:	ABC3D11E23 (1)
Weight, g/mol:	248.066029
ΔH_f, kcal/mol:	-63.25
Dipole, Da:	5.03
IP(EA), eV:	-8.85(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,2,2-trifluoroacetyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCN(CC)CCC1CC(=O)NC(N1)SC

DOS

IR

Vibrations