Geometry & MOs

Info

ID:	183270
PubChem CID:	77000215
Reduced:	SN2O3C9H12 (1)
Stoich.:	AB2C3D9E12 (1)
Weight, g/mol:	274.131742
ΔH_f, kcal/mol:	-76.95
Dipole, Da:	6.38
IP(EA), eV:	-10.17(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCC1=NC(=NC(=O)C1=C)CS(=O)(=O)C

DOS

IR

Vibrations