Geometry & MOs

Info

ID:	319723
PubChem CID:	126657118
Reduced:	NSO6H25C27 (1)
Stoich.:	ABC6D25E27 (1)
Weight, g/mol:	491.140259
ΔH_f, kcal/mol:	-176.21
Dipole, Da:	13.49
IP(EA), eV:	-9.07(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-tert-butylsulfanylpropanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)SCCNC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

DOS

IR

Vibrations