Geometry & MOs

Info

ID:	123533
PubChem CID:	50852655
Reduced:	NO6C24H29 (1)
Stoich.:	AB6C24D29 (1)
Weight, g/mol:	347.046358
ΔH_f, kcal/mol:	-252.75
Dipole, Da:	5.78
IP(EA), eV:	-8.95(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)O)C)C

DOS

IR

Vibrations