Geometry & MOs

Info

ID:	230500
PubChem CID:	87571104
Reduced:	ClSO2N5C27H34 (1)
Stoich.:	ABC2D5E27F34 (1)
Weight, g/mol:	384.157288
ΔH_f, kcal/mol:	-6.48
Dipole, Da:	4.63
IP(EA), eV:	-8.84(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)NC(C3=CSC=C3)C(=O)C4(CC4)C#N)C)Cl

DOS

IR

Vibrations