Geometry & MOs

Info

ID:	419511
PubChem CID:	135108331
Reduced:	FN2O4C17H19 (1)
Stoich.:	AB2C4D17E19 (1)
Weight, g/mol:	331.225977
ΔH_f, kcal/mol:	-135.72
Dipole, Da:	3.06
IP(EA), eV:	-9.65(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4-benzyl-1,4-oxazepan-2-yl)methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3=C(C(=CC=C3)F)OC

DOS

IR

Vibrations