Geometry & MOs

Info

ID:	230300
PubChem CID:	87570615
Reduced:	O5N12C39H62 (1)
Stoich.:	A5B12C39D62 (1)
Weight, g/mol:	384.157288
ΔH_f, kcal/mol:	-98.06
Dipole, Da:	10.95
IP(EA), eV:	-7.78(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(2,3,6-trihydroxyphenyl)-1-adamantyl]benzene-1,2,4-triol

Drug info:

PubChemData

Smile

CN(C)CCCNNC(=O)C1=C(C(=C(C2=C1C3=C(C=C2C(=O)NC3=O)NCCN4CCCCC4)/C(=N/NCCCN(C)C)/N)NCCN5CCCCC5)C(=O)O

DOS

IR

Vibrations