Geometry & MOs

Info

ID:	375180
PubChem CID:	131472781
Reduced:	BrSO3H7C10 (1)
Stoich.:	ABC3D7E10 (1)
Weight, g/mol:	221.062283
ΔH_f, kcal/mol:	-91.14
Dipole, Da:	4.69
IP(EA), eV:	-9.33(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-amino-5-(5-methyl-1H-pyrazol-4-yl)thiophen-2-yl]ethanone

Drug info:

PubChemData

Smile

C1=C2C=C(SC2=CC(=C1Br)O)CC(=O)O

DOS

IR

Vibrations