Geometry & MOs

Info

ID:	326571
PubChem CID:	126687805
Reduced:	ISO2C7H12 (1)
Stoich.:	ABC2D7E12 (1)
Weight, g/mol:	322.129298
ΔH_f, kcal/mol:	-47.82
Dipole, Da:	3.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770427
Charge, e:	0

Chem-info

IUPAC name:

5-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine

Drug info:

PubChemData

Smile

CCCCC/C(=C\I)/S(=O)[O-]

DOS

IR

Vibrations