Geometry & MOs

Info

ID:	149501
PubChem CID:	53789174
Reduced:	BrNO3C9H14 (1)
Stoich.:	ABC3D9E14 (1)
Weight, g/mol:	416.183503
ΔH_f, kcal/mol:	-133.84
Dipole, Da:	2.2
IP(EA), eV:	-10.21(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[3-(5,5-dimethyl-1,3-dioxan-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

Drug info:

PubChemData

Smile

CCOC(=O)CNC(=O)CCC(=C)Br

DOS

IR

Vibrations