Geometry & MOs

Info

ID:	268530
PubChem CID:	103599808
Reduced:	OCl2N5H15C20 (1)
Stoich.:	AB2C5D15E20 (1)
Weight, g/mol:	434.0776
ΔH_f, kcal/mol:	86.0
Dipole, Da:	3.98
IP(EA), eV:	-9.12(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-bromothiophen-2-yl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC2=NC(=C(N2C=C1)C=CC(=O)NCC3=CN(N=C3)C4=CC=C(C=C4)Cl)Cl

DOS

IR

Vibrations