Geometry & MOs

Info

ID:	433214
PubChem CID:	135173351
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	341.051107
ΔH_f, kcal/mol:	-26.11
Dipole, Da:	1.78
IP(EA), eV:	-8.48(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-2-[(5-hydroxy-4-oxopyran-2-yl)methyl]-6-(trifluoromethyl)-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CSN1CCC(CC1)COC2=COC(=CC2=O)CN3CC4=C(C3)C=C(C=C4)C#N

DOS

IR

Vibrations