Geometry & MOs

Info

ID:	51503
PubChem CID:	12014181
Reduced:	SO6H13C19 (1)
Stoich.:	AB6C13D19 (1)
Weight, g/mol:	360.099774
ΔH_f, kcal/mol:	-162.58
Dipole, Da:	5.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.389808
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=C3C=C(C=CC3=[O+]C4=C2C=C(C=C4)O)O)S(=O)(=O)O

DOS

IR

Vibrations