Geometry & MOs

Info

ID:	397264
PubChem CID:	135029971
Reduced:	NO9C49H65 (1)
Stoich.:	AB9C49D65 (1)
Weight, g/mol:	346.141638
ΔH_f, kcal/mol:	-404.23
Dipole, Da:	4.04
IP(EA), eV:	-8.76(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(2,6-dihydroxyphenyl)-3,6-dimethoxyphenyl]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCCCCCCCCCCC(C)C)[C@@H]([C@H](C)C(=O)OCC1=CC=CC=C1)OC(=O)[C@H]([C@H]2C(=O)OC(O2)(C)C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

DOS

IR

Vibrations