Geometry & MOs

Info

ID:	381848
PubChem CID:	134972696
Reduced:	NO3C13H15 (2)
Stoich.:	AB3C13D15 (2)
Weight, g/mol:	399.131802
ΔH_f, kcal/mol:	-214.3
Dipole, Da:	2.96
IP(EA), eV:	-9.35(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5S)-2-tert-butyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-5-phenyl-1,3-dioxolan-4-one

Drug info:

PubChemData

Smile

COC(=O)[C@@H]([C@@H]1CCCCC1=O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations