Geometry & MOs

Info

ID:	182349
PubChem CID:	76878870
Reduced:	Cl2O3N4H19C24 (1)
Stoich.:	A2B3C4D19E24 (1)
Weight, g/mol:	436.236208
ΔH_f, kcal/mol:	-9.64
Dipole, Da:	9.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.078627
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dimethoxyphenyl)-N-[1-(2-phenylbutanoyl)piperidin-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC[N+]1=C2C=CC(=CC2=NC(=O)C1=O)C(=O)N(CC3=CC(=C(C=C3)Cl)Cl)CC4=CC=CC=N4

DOS

IR

Vibrations