Geometry & MOs

Info

ID:	64862
PubChem CID:	29204109
Reduced:	N2O5C17H20 (1)
Stoich.:	A2B5C17D20 (1)
Weight, g/mol:	332.137222
ΔH_f, kcal/mol:	-95.97
Dipole, Da:	4.33
IP(EA), eV:	-9.26(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)C(=O)/C=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C

DOS

IR

Vibrations