Geometry & MOs

Info

ID:	51499
PubChem CID:	12014177
Reduced:	NO5C17H19 (4)
Stoich.:	AB5C17D19 (4)
Weight, g/mol:	396.066759
ΔH_f, kcal/mol:	-598.24
Dipole, Da:	12.19
IP(EA), eV:	-8.7(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-hydroxy-4,5-dimethyl-6-oxoxanthen-9-yl)benzenesulfonic acid

Drug info:

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)ON4C(=O)CCC4=O)CC5=CC(=CC(=C5OCC(=O)ON6C(=O)CCC6=O)CC7=C(C(=CC(=C7)C(C)(C)C)C2)OCC(=O)ON8C(=O)CCC8=O)C(C)(C)C)C(C)(C)C)OCC(=O)ON9C(=O)CCC9=O

DOS

IR

Vibrations