Geometry & MOs

Info

ID:	29337
PubChem CID:	833126
Reduced:	NO2C9H9 (2)
Stoich.:	AB2C9D9 (2)
Weight, g/mol:	344.063779
ΔH_f, kcal/mol:	-129.74
Dipole, Da:	5.31
IP(EA), eV:	-8.68(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-methyl-2-propan-2-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C([C@@H](NC(=O)N1C)C2=C(C=CC3=CC=CC=C32)O)C(=O)OC

DOS

IR

Vibrations