Geometry & MOs

Info

ID:	432563
PubChem CID:	135172696
Reduced:	ClO2N3C11H12 (1)
Stoich.:	AB2C3D11E12 (1)
Weight, g/mol:	449.21147
ΔH_f, kcal/mol:	-44.95
Dipole, Da:	4.54
IP(EA), eV:	-9.88(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-2-[(5E)-6-methyl-1,4-dihydro-2,4-benzodiazocin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(=C[C@H]1COC(=O)N1C2=NC(=NC=C2)Cl)C

DOS

IR

Vibrations