Geometry & MOs

Info

ID:	149969
PubChem CID:	53789652
Reduced:	BrO5C28H31 (1)
Stoich.:	AB5C28D31 (1)
Weight, g/mol:	354.222866
ΔH_f, kcal/mol:	-182.3
Dipole, Da:	3.87
IP(EA), eV:	-8.44(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[4-(3-cyclohexyl-3-hydroxypropyl)thiolan-3-yl]hept-5-enoic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CBr)CCC4=CC(=C(C=C34)OC)OC(=O)C5=CC=CC=C5

DOS

IR

Vibrations