Geometry & MOs

Info

ID:	309513
PubChem CID:	126546775
Reduced:	F2O6C21H22 (1)
Stoich.:	A2B6C21D22 (1)
Weight, g/mol:	396.138445
ΔH_f, kcal/mol:	-288.41
Dipole, Da:	4.85
IP(EA), eV:	-9.25(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](CC1=CC(=C(C=C1F)OC)F)[C@]23C[C@H](C(=O)C=C2OCO3)C(=O)OCC=C

DOS

IR

Vibrations