Geometry & MOs

Info

ID:	295162
PubChem CID:	117519387
Reduced:	BrSN3O3C12H12 (1)
Stoich.:	ABC3D3E12F12 (1)
Weight, g/mol:	358.04159
ΔH_f, kcal/mol:	-23.98
Dipole, Da:	4.35
IP(EA), eV:	-9.06(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromo-3,4,6-trimethoxyphenyl)-3-cyclopropylpropanoic acid

Drug info:

PubChemData

Smile

C1C(CO1)S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=NN3)N)Br

DOS

IR

Vibrations