Geometry & MOs

Info

ID:	282831
PubChem CID:	103941402
Reduced:	SN3O4C12H17 (1)
Stoich.:	AB3C4D12E17 (1)
Weight, g/mol:	272.083078
ΔH_f, kcal/mol:	-98.12
Dipole, Da:	4.64
IP(EA), eV:	-9.02(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=C(S1)N2CCCC(C2)C(=O)N)[N+](=O)[O-])O

DOS

IR

Vibrations