Geometry & MOs

Info

ID:	445564
PubChem CID:	135268099
Reduced:	N3C14H16 (2)
Stoich.:	A3B14C16 (2)
Weight, g/mol:	399.146203
ΔH_f, kcal/mol:	111.95
Dipole, Da:	4.31
IP(EA), eV:	-8.33(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[4-(4-chloro-8,8a-dihydrophthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C1=CN=C(C=C1)N2CCN(CC2)C3=NN=C(C4=CC=CC=C43)CC5=CC=CC=C5)NC

DOS

IR

Vibrations