Geometry & MOs

Info

ID:	301981
PubChem CID:	123106768
Reduced:	ClNSO5H16C17 (1)
Stoich.:	ABCD5E16F17 (1)
Weight, g/mol:	403.108959
ΔH_f, kcal/mol:	-154.81
Dipole, Da:	3.9
IP(EA), eV:	-8.51(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]sulfinylmethyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)CS(=O)CC2=CC=C(C=C2)C(=O)O)Cl

DOS

IR

Vibrations