Geometry & MOs

Info

ID:	54681
PubChem CID:	17389091
Reduced:	SN5O7H21C25 (1)
Stoich.:	AB5C7D21E25 (1)
Weight, g/mol:	338.072513
ΔH_f, kcal/mol:	-137.93
Dipole, Da:	10.41
IP(EA), eV:	-8.97(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-quinolin-8-ylsulfanylacetyl)amino]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C2=C(C(=NC(=C2C#N)SCC(=O)NC3=CC(=C(C=C3)O)C(=O)O)N)C#N

DOS

IR

Vibrations