Geometry & MOs

Info

ID:	367894
PubChem CID:	127326047
Reduced:	FON5C21H22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	383.212139
ΔH_f, kcal/mol:	3.45
Dipole, Da:	10.51
IP(EA), eV:	-8.72(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-fluorophenyl)-3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]piperidin-2-one

Drug info:

PubChemData

Smile

C1CC(C(=O)N(C1)C2=CC(=CC=C2)F)N3CCN(CC3)C4=NC=C(C=C4)C#N

DOS

IR

Vibrations