Geometry & MOs

Info

ID:	64433
PubChem CID:	29200596
Reduced:	O3N4C28H36 (1)
Stoich.:	A3B4C28D36 (1)
Weight, g/mol:	332.137222
ΔH_f, kcal/mol:	-100.76
Dipole, Da:	10.87
IP(EA), eV:	-8.68(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)CCNC(=O)[C@@H]3CC(=O)N(C3)C4=CC=CC=C4

DOS

IR

Vibrations