Geometry & MOs

Info

ID:	282834
PubChem CID:	103941452
Reduced:	SN2O3C11H16 (1)
Stoich.:	AB2C3D11E16 (1)
Weight, g/mol:	271.062677
ΔH_f, kcal/mol:	-51.43
Dipole, Da:	5.67
IP(EA), eV:	-8.89(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperazin-2-one

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=C(S1)N2CCCCC2)[N+](=O)[O-])O

DOS

IR

Vibrations