Geometry & MOs

Info

ID:	186283
PubChem CID:	77413516
Reduced:	NO3C24H31 (1)
Stoich.:	AB3C24D31 (1)
Weight, g/mol:	412.318875
ΔH_f, kcal/mol:	-110.36
Dipole, Da:	6.93
IP(EA), eV:	-8.88(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-7-[6-(3-hydroxyoctyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-5-yl]heptanoic acid

Drug info:

PubChemData

Smile

CC12CCCC1=C(C(=O)CC2)C(C(C#N)C3=CC(=CC=C3)OC)OC(C)(C)C

DOS

IR

Vibrations