Geometry & MOs

Info

ID:	246769
PubChem CID:	103064843
Reduced:	BrNSO2C11H12 (1)
Stoich.:	ABCD2E11F12 (1)
Weight, g/mol:	257.027728
ΔH_f, kcal/mol:	-66.7
Dipole, Da:	4.93
IP(EA), eV:	-8.94(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-4-(thiolan-3-ylamino)benzoic acid

Drug info:

PubChemData

Smile

C1CSCC1NC2=C(C(=CC=C2)Br)C(=O)O

DOS

IR

Vibrations