Geometry & MOs

Info

ID:	232863
PubChem CID:	87577281
Reduced:	SN3O6H27C28 (2)
Stoich.:	AB3C6D27E28 (2)
Weight, g/mol:	166.09938
ΔH_f, kcal/mol:	-382.47
Dipole, Da:	12.91
IP(EA), eV:	-8.33(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,5E)-2,6-dimethylocta-2,5,7-trienoic acid

Drug info:

Smile

CC1(CC(=O)C2=C(C1)NC(=C2CCC(=O)O)/C=C/3\C(=O)NC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5)C.CC1(CC(=O)C2=C(C1)NC(=C2CCC(=O)O)/C=C/3\C(=O)NC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5)C

DOS

IR

Vibrations