Geometry & MOs

Info

ID:	183784
PubChem CID:	77069987
Reduced:	BrN2O2H15C16 (1)
Stoich.:	AB2C2D15E16 (1)
Weight, g/mol:	343.949927
ΔH_f, kcal/mol:	-34.41
Dipole, Da:	2.94
IP(EA), eV:	-8.7(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[(3,4-dichlorophenyl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)Br)NC(=O)C2CC3=CC=CC=C3N2

DOS

IR

Vibrations