Geometry & MOs

Info

ID:	449922
PubChem CID:	135302564
Reduced:	FO2N8H25C32 (1)
Stoich.:	AB2C8D25E32 (1)
Weight, g/mol:	516.074258
ΔH_f, kcal/mol:	116.71
Dipole, Da:	12.55
IP(EA), eV:	-8.63(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C2=NC=CC3=N/C(=C\4/C5=C(C=CC(=N5)C6=CC(=CN=C6)NC(CC7=CC=CC=C7)O)NN4)/N=C32)F

DOS

IR

Vibrations