Geometry & MOs

Info

ID:	49687
PubChem CID:	11533551
Reduced:	SO5N6C24H24 (1)
Stoich.:	AB5C6D24E24 (1)
Weight, g/mol:	508.26136
ΔH_f, kcal/mol:	-47.06
Dipole, Da:	7.05
IP(EA), eV:	-8.92(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)CCO/N=C(/C2=CC3=C(C=C2)OCO3)\C4=C5C=C(SC5=NC(=N4)N)C(=O)NC6CC6

DOS

IR

Vibrations