Geometry & MOs

Info

ID:	230264
PubChem CID:	87570542
Reduced:	NSO6C29H33 (1)
Stoich.:	ABC6D29E33 (1)
Weight, g/mol:	508.173332
ΔH_f, kcal/mol:	-169.33
Dipole, Da:	4.94
IP(EA), eV:	-8.39(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3,5-bis(2,4,5-trihydroxyphenyl)-1-adamantyl]benzene-1,2,4-triol

Drug info:

PubChemData

Smile

COC(CNCC(COC1=CC=C(C=C1)/C(=C/C2=CC=C(C=C2)SC)/C(=O)OC)O)OC3=CC=CC=C3

DOS

IR

Vibrations