Geometry & MOs

Info

ID:	139202
PubChem CID:	52490785
Reduced:	O2N3C20H32 (1)
Stoich.:	A2B3C20D32 (1)
Weight, g/mol:	350.09938
ΔH_f, kcal/mol:	-58.43
Dipole, Da:	6.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755634
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-bromophenyl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)C[NH+](C)C[C@@H]3CCCO3

DOS

IR

Vibrations