Geometry & MOs

Info

ID:	230018
PubChem CID:	87569880
Reduced:	SO2N6C23H34 (1)
Stoich.:	AB2C6D23E34 (1)
Weight, g/mol:	384.157288
ΔH_f, kcal/mol:	-2.26
Dipole, Da:	5.58
IP(EA), eV:	-8.32(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C/C(=C(/N)\N=O)/NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)NCC3=CSC=C3)C

DOS

IR

Vibrations