Geometry & MOs

Info

ID:	64861
PubChem CID:	29204107
Reduced:	SN3O3C23H35 (1)
Stoich.:	AB3C3D23E35 (1)
Weight, g/mol:	332.137222
ΔH_f, kcal/mol:	-137.54
Dipole, Da:	8.57
IP(EA), eV:	-8.6(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(3R,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)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)N4CCCC4)C

DOS

IR

Vibrations