Geometry & MOs

Info

ID:	229979
PubChem CID:	87569773
Reduced:	SCl2O2N7C27H35 (1)
Stoich.:	AB2C2D7E27F35 (1)
Weight, g/mol:	632.189376
ΔH_f, kcal/mol:	-36.37
Dipole, Da:	6.36
IP(EA), eV:	-8.65(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3,5,7-tris(2,3,4-trihydroxyphenyl)-1-adamantyl]benzene-1,2,3-triol

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)N(CC3=CSC=C3)C(=O)NC(C)C4=CN=CN4)Cl)Cl

DOS

IR

Vibrations