Geometry & MOs

Info

ID:	368588
PubChem CID:	127329586
Reduced:	FON5C21H26 (1)
Stoich.:	ABC5D21E26 (1)
Weight, g/mol:	397.227789
ΔH_f, kcal/mol:	-13.21
Dipole, Da:	6.78
IP(EA), eV:	-8.55(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)N2CCCC(C2=O)N3CCCN(CC3)C4=NN=CC=C4

DOS

IR

Vibrations