Geometry & MOs

Info

ID:	128135
PubChem CID:	51032328
Reduced:	NSO6C12H21 (1)
Stoich.:	ABC6D12E21 (1)
Weight, g/mol:	309.121237
ΔH_f, kcal/mol:	-266.5
Dipole, Da:	2.22
IP(EA), eV:	-9.0(0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[hydroxy-(4-nitrophenyl)methyl]-3-oxobutanoate

Drug info:

PubChemData

Smile

CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CN2CCSCCC2=O)O)O)O

DOS

IR

Vibrations