Geometry & MOs

Info

ID:	328442
PubChem CID:	126723081
Reduced:	F3N3O3H14C20 (1)
Stoich.:	A3B3C3D14E20 (1)
Weight, g/mol:	407.05936
ΔH_f, kcal/mol:	-152.07
Dipole, Da:	9.68
IP(EA), eV:	-9.7(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(3aS,5S,7aS)-5-(2-cyanoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate

Drug info:

PubChemData

Smile

C=C[C@@](COC1=CC=C(C=C1)C#N)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

DOS

IR

Vibrations