Geometry & MOs

Info

ID:	164182
PubChem CID:	74382221
Reduced:	BrOSCl2N4H17C18 (1)
Stoich.:	ABCD2E4F17G18 (1)
Weight, g/mol:	413.221561
ΔH_f, kcal/mol:	27.31
Dipole, Da:	1.85
IP(EA), eV:	-9.42(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-aminopyridin-3-yl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-prop-1-enylpyridin-2-yl]methanone

Drug info:

PubChemData

Smile

CN1C(=CC=N1)C2=C(C=C(S2)C(=O)NC(CC3=C(C=C(C=C3)Cl)Cl)CN)Br

DOS

IR

Vibrations