Geometry & MOs

Info

ID:	309519
PubChem CID:	126546846
Reduced:	FO5C25H25 (1)
Stoich.:	AB5C25D25 (1)
Weight, g/mol:	358.158037
ΔH_f, kcal/mol:	-170.78
Dipole, Da:	4.18
IP(EA), eV:	-8.64(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7aR)-6-but-3-yn-2-yl-7a-[(2S)-1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one

Drug info:

PubChemData

Smile

C[C@@H](CC1=CC(=C(C=C1F)OC)O)[C@]23CC4(C[C@@H]4C5=CC=CC=C5)C(=O)C=C2OCO3

DOS

IR

Vibrations