Geometry & MOs

Info

ID:	309515
PubChem CID:	126546782
Reduced:	FO5C18H25 (1)
Stoich.:	AB5C18D25 (1)
Weight, g/mol:	464.199902
ΔH_f, kcal/mol:	-267.54
Dipole, Da:	1.82
IP(EA), eV:	-8.51(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CC1=CC(=C(C=C1F)OC)O)C2(CCC3(CC2)OCCO3)O

DOS

IR

Vibrations