Geometry & MOs

Info

ID:	222856
PubChem CID:	85332778
Reduced:	SN3O5C30H49 (1)
Stoich.:	AB3C5D30E49 (1)
Weight, g/mol:	564.10089
ΔH_f, kcal/mol:	-237.1
Dipole, Da:	8.9
IP(EA), eV:	-8.87(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

Drug info:

PubChemData

Smile

CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2CSC(=N2)C)C)CC3NCCN3

DOS

IR

Vibrations