Geometry & MOs

Info

ID:	312718
PubChem CID:	126607574
Reduced:	NC12H12 (3)
Stoich.:	AB12C12 (3)
Weight, g/mol:	409.121799
ΔH_f, kcal/mol:	111.55
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.739383
Charge, e:	0

Chem-info

IUPAC name:

2-[(E)-2-(5-chloro-1-methylpyrazol-4-yl)ethenyl]-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridazin-3-imine

Drug info:

PubChemData

Smile

CCC1=C(C2=C(CC[N+]3=CC=CC=C23)C=C1)C4=NC=CC(=C4)/C=C/C=C/C5=CC6=C7C(=C5)CCCN7CCC6

DOS

IR

Vibrations