Geometry & MOs

Info

ID:	261249
PubChem CID:	103224231
Reduced:	NSO5C10H11 (1)
Stoich.:	ABC5D10E11 (1)
Weight, g/mol:	226.066365
ΔH_f, kcal/mol:	-104.58
Dipole, Da:	4.43
IP(EA), eV:	-9.94(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methoxy-2-(2-methylphenyl)sulfanylpropanoic acid

Drug info:

PubChemData

Smile

COCC(C(=O)O)SC1=CC=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations