Geometry & MOs

Info

ID:	149754
PubChem CID:	53789430
Reduced:	ClNSO2C9H10 (1)
Stoich.:	ABCD2E9F10 (1)
Weight, g/mol:	339.97688
ΔH_f, kcal/mol:	-71.33
Dipole, Da:	3.56
IP(EA), eV:	-9.2(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[5-bromo-3-(hydroxymethyl)thiophen-2-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N[C@@H](CS)C(=O)O)Cl

DOS

IR

Vibrations